Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 56, 1985 - Issue 6
1,082
Views
677
CrossRef citations to date
0
Altmetric
Original Articles

Temperature and size dependence for Monte Carlo simulations of TIP4P water

&
Pages 1381-1392 | Received 05 Aug 1985, Accepted 09 Sep 1985, Published online: 23 Aug 2006

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (48)

Hossein Arzani, Hashem Rafii-Tabar & Fatemeh Ramezani. (2022) The investigation into the effect of the length of RGD peptides and temperature on the interaction with the αIIbβ3 integrin: a molecular dynamic study. Journal of Biomolecular Structure and Dynamics 40:20, pages 9701-9712.
Read now
Alan Sam, Remco Hartkamp, Sridhar Kumar Kannam, Jeetu S. Babu, Sarith P. Sathian, Peter J. Daivis & B. D. Todd. (2021) Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges. Molecular Simulation 47:10-11, pages 905-924.
Read now
Mahabir Prasad, Niall J. English & Somendra Nath Chakraborty. (2020) Relaxation dynamics and power spectra of liquid water: a molecular dynamics simulation study. Molecular Physics 118:16.
Read now
Mingrui Liao, Yingtu Li, Zheng Chen & Jian Zhou. (2020) Computer simulations of underwater oil adhesion of self-assembled monolayers on Au (111). Molecular Simulation 46:9, pages 713-720.
Read now
Stelios N. Karozis, Evangelos I. Mavroudakis, Georgia Ch. Charalambopoulou & Michael E. Kainourgiakis. (2020) Molecular simulations of self-assembled ceramide bilayers: comparison of structural and barrier properties. Molecular Simulation 46:4, pages 323-331.
Read now
Srikanth Jupudi, Mohammed Afzal Azam & Ashish Wadhwani. (2019) Synthesis, molecular docking, binding free energy calculation and molecular dynamics simulation studies of benzothiazol-2-ylcarbamodithioates as Staphylococcus aureus MurD inhibitors. Journal of Receptors and Signal Transduction 39:3, pages 283-293.
Read now
Valerio Ferrario & Jürgen Pleiss. (2019) Simulation of protein diffusion: a sensitive probe of protein–solvent interactions. Journal of Biomolecular Structure and Dynamics 37:6, pages 1534-1544.
Read now
Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F. M. Franco, Marcelle B. de M. Spera, Máté Erdős & Ioannis G. Economou. (2019) Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies. Molecular Simulation 45:4-5, pages 425-453.
Read now
Junqi Yin & David P. Landau. (2019) Wang–Landau approach to the simulation of water clusters. Molecular Simulation 45:4-5, pages 241-248.
Read now
Mohammed Afzal Azam, Niladri Saha & Srikanth Jupudi. (2019) An explorative study on Staphylococcus aureus MurE inhibitor: induced fit docking, binding free energy calculation, and molecular dynamics. Journal of Receptors and Signal Transduction 39:1, pages 45-54.
Read now
M.A. Azam, S. Jupudi, N. Saha & R.K. Paul. (2019) Combining molecular docking and molecular dynamics studies for modelling Staphylococcus aureus MurD inhibitory activity. SAR and QSAR in Environmental Research 30:1, pages 1-20.
Read now
Deeksha Pandey, Avijit Podder, Mansi Pandit & Narayanan Latha. (2017) CD4-gp120 interaction interface - a gateway for HIV-1 infection in human: molecular network, modeling and docking studies. Journal of Biomolecular Structure and Dynamics 35:12, pages 2631-2644.
Read now
Shu Yang, Andrew J. Schultz & David A. Kofke. (2017) Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models. Molecular Physics 115:8, pages 991-1003.
Read now
Wei Ding, Michail Palaiokostas & Mario Orsi. (2016) Stress testing the ELBA water model. Molecular Simulation 42:4, pages 337-346.
Read now
Simon Dufal, Thomas Lafitte, Andrew J. Haslam, Amparo Galindo, Gary N.I. Clark, Carlos Vega & George Jackson. (2015) The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids. Molecular Physics 113:9-10, pages 948-984.
Read now
Mario Orsi. (2014) Comparative assessment of the ELBA coarse-grained model for water. Molecular Physics 112:11, pages 1566-1576.
Read now
Matthew Lasich, Amir H. Mohammadi, Kim Bolton, Jadran Vrabec & Deresh Ramjugernath. (2014) On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrates. Philosophical Magazine 94:9, pages 974-990.
Read now
Meike Hutt, Tobias Kulschewski & Jürgen Pleiss. (2012) Molecular modelling of the mass density of single proteins. Journal of Biomolecular Structure and Dynamics 30:3, pages 318-327.
Read now
Ya Gao, Man Guo, Ye Mei & John Z.H. Zhang. (2012) Protein–water hydrogen bonds are stabilized by electrostatic polarization. Molecular Physics 110:9-10, pages 595-604.
Read now
Kohei Hayakari & Yoshimichi Hagiwara. (2012) Effects of ions on winter flounder antifreeze protein and water molecules near an ice/water interface. Molecular Simulation 38:1, pages 26-37.
Read now
Yanmei Song & Lenore L. Dai. (2010) The shear viscosities of common water models by non-equilibrium molecular dynamics simulations. Molecular Simulation 36:7-8, pages 560-567.
Read now
D.P. Luis, J. López-Lemus, M. Mayorga & L. Romero-Salazar. (2010) Performance of rigid water models in the phase transition of clathrates† . Molecular Simulation 36:1, pages 35-40.
Read now
Bernhard Reischl, Jürgen Köfinger & Christoph Dellago. (2009) The statistics of electric field fluctuations in liquid water. Molecular Physics 107:4-6, pages 495-502.
Read now
Katsumi Omagari, Daisuke Mitomo, Satoru Kubota, Haruki Nakamura & Yoshifumi Fukunishi. (2008) A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening. Advances and Applications in Bioinformatics and Chemistry 1, pages 19-28.
Read now
John L Gainer. (2008) Trans-sodium crocetinate for treating hypoxia/ischemia. Expert Opinion on Investigational Drugs 17:6, pages 917-924.
Read now
Alessio Alexiadis & Stavros Kassinos. (2008) Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes. Molecular Simulation 34:7, pages 671-678.
Read now
R. Parthasarathi, V. Subramanian & N. Sathyamurthy. (2008) Electron Density Topography, NMR, and NBO Analysis of Water Clusters. Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry 38:1, pages 18-27.
Read now
MILAN PŘEDOTA, IVO NEZBEDA & PETERT. CUMMINGS. (2002) Hydrophobic hydration at the level of primitive models. II: Large solutes and water restructuring. Molecular Physics 100:14, pages 2189-2200.
Read now
IVO NEZBEDA & JIŘÍ KOLAFA. (1999) Effect of short- and long-range forces on the structure of water: temperature and density dependence. Molecular Physics 97:10, pages 1105-1116.
Read now
P.-L. CHAU & R.L. MANCERA. (1999) Computer simulation of the structural effect of pressure on the hydrophobic hydration of methane. Molecular Physics 96:1, pages 109-122.
Read now
VIKTORV. ZAKHAROV, ELENAN. BRODSKAYA & AATTO LAAKSONEN. (1998) Surface properties of water clusters: a molecular dynamics study. Molecular Physics 95:2, pages 203-209.
Read now
Fredrik Hedman & Aatto Laaksonen. (1998) A Parallel Quantum Mechanical MD Simulation of Liquids. Molecular Simulation 20:5, pages 265-284.
Read now
J. C. SHELLEY. (1996) Boundary condition effects in simulations of water confined between planar walls. Molecular Physics 88:2, pages 385-398.
Read now
A.D. Trokhymchuk, M.F. Holovko, E. Spohr & K. Heinzinger. (1992) Combination of computer simulation methods and optimized cluster theory in determining equilibrium properties of electrolyte solutions. Molecular Physics 77:5, pages 903-919.
Read now
Mauro Ferrario, IanR. McDonald & Martyn C.R. Symons. (1992) Solvent-solute hydrogen bonding in dilute solutions of CN- and CH3CN in water and methanol. Molecular Physics 77:4, pages 617-627.
Read now
Claude Millot & AnthonyJ. Stone. (1992) Towards an accurate intermolecular potential for water. Molecular Physics 77:3, pages 439-462.
Read now
J. Casulleras & E. Guardia. (1992) Computer Simulation of Liquid Methanol II. System Size Effects. Molecular Simulation 8:3-5, pages 273-283.
Read now
Mihaly Mezei. (1989) Evaluation of the Adaptive Umbrella Sampling Method. Molecular Simulation 3:5-6, pages 301-313.
Read now
P.A. M. Walker & M.P. Allen. (1989) A Simulation Study of Ammonium Nitrate in Aqueous Solution. Molecular Simulation 2:4-6, pages 307-312.
Read now
Heather Gordon & Saul Goldman. (1989) The Dielectric Constant of the TIP4P and SPC Point Charge Models for Water at Ordinary and High Temperatures. Molecular Simulation 2:3, pages 177-187.
Read now
JeffryD. Madura, B. Montgomery Pettitt & DanielF. Calef. (1988) Water under high pressure. Molecular Physics 64:2, pages 325-336.
Read now

Articles from other publishers (629)

Amith Kumar Murali, Marian Paluch, Riccardo Casalini, Alyna Lange, Andreas Taubert & Zaneta Wojnarowska. (2024) Dynamics of Water Clusters Confined in Ionic Liquid at an Elevated Pressure. The Journal of Physical Chemistry Letters 15:12, pages 3376-3382.
Crossref
William L. Jorgensen. (2024) Enthalpies and entropies of hydration from Monte Carlo simulations. Physical Chemistry Chemical Physics 26:10, pages 8141-8147.
Crossref
Ryo Ohmura & Saman Alavi. (2024) Zero-point energy effects on the stability of water clusters: Implications on the uptake of hydrogen isotope substituted water on ice and clathrate hydrate phases. AIP Advances 14:3.
Crossref
Vidyasrilekha Yele, Bharat Kumar Reddy Sanapalli & Afzal Azam Mohammed. (2024) DFT and Molecular Dynamics Simulation Studies of 4-(2-(2-(2- Chloroacetamido)phenoxy)acetamido)-3-Nitrobenzoic Acid and 4-(2- (Benzo[D]thiazol-2-ylthio)acetamido)-3-Nitrobenzoic Acid against Escherichia coli ParE Enzyme. Letters in Drug Design & Discovery 21:2, pages 289-296.
Crossref
Bidesh Kumar Hembram, Muntasir Mahmud, Rishabh Tripathi, Vishnu Chandrasekharan Nair & Tushar Sharma. (2024) Insights of Molecular Dynamics Simulation To Investigate the Impact of Ethylene Glycol on Methane Hydrate Dissociation. Energy & Fuels 38:3, pages 1923-1933.
Crossref
Toshio Yamaguchi. (2024) Historical development of a study of the structure and dynamics of liquids and solutions. Journal of Molecular Liquids 395, pages 123919.
Crossref
Yujia Gao, Dongxu Lin, Pengyi Liu, Tingting Shi & Weiguang Xie. (2024) Interaction mechanism between water molecules and perovskites. Materials Chemistry Frontiers 8:3, pages 785-799.
Crossref
Y. Zhang, Q. C. Fan, P. Jing, W. Gao, K. H. Sun, C. Wang & F. Ji. (2023) Investigation and modeling of orientation-determined removal characteristics of KDP crystal in microemulsion abrasive-free jet polishing from nano to macro scale. Optical Materials Express 14:1, pages 51.
Crossref
Xuefeng Wang, Meiyi Li, Congcong Lv, Yunfeng Han & Hang Yin. 2024. Computational and Experimental Simulations in Engineering. Computational and Experimental Simulations in Engineering 885 903 .
Ankur Agarwal, Jeffrey D. Rimer & Jeremy C. Palmer. (2023) Water Structure and Dynamics Near the Surfaces of Silicalite-1. The Journal of Physical Chemistry C 127:49, pages 23887-23896.
Crossref
Nini Wu, Liangcai Zeng, Ting Fu, Juan Chen, Feng Zhang, Yun Zeng & Shuai Peng. (2023) The Rapid Boiling of Thin Liquid Films with Different Thicknesses on Nanochannel Copper Plates: A Molecular Dynamics Study. Coatings 13:12, pages 2057.
Crossref
Bjørn Kvamme & Atanas Vasilev. (2023) Danube Fan and Nyegga - the largest contrast European gas hydrate deposits for CO2 storing and CH4 and H2 production. International Journal of Greenhouse Gas Control 130, pages 104014.
Crossref
Yuan Li, Ciao Fu, Kaitlin Keegan, Junhua Yang, Gang Huang & Ian Baker. (2023) Microstructural characterization of depth hoar and ice‐crust layers using a micro‐CT , and hypothesis of ice‐crust formation under a thunderstorm . Hydrological Processes 37:12.
Crossref
Hyuntae Na & Guang Song. (2023) Coarse-Graining Waters: Unveiling The Effective Hydrophilicity/Hydrophobicity of Individual Protein Atoms and The Roles of Waters’ Hydrogens. Journal of Chemical Theory and Computation 19:20, pages 7307-7323.
Crossref
Xianwei Wang, Yiying Wang, Man Guo, Xuechao Wang, Yang Li & John Z.H. Zhang. (2023) Assessment of an Electrostatic Energy-Based Charge Model for Modeling the Electrostatic Interactions in Water Solvent. Journal of Chemical Theory and Computation 19:18, pages 6294-6312.
Crossref
T. Bertie Ansell, Robin A. Corey, Lucrezia Vittoria Viti, Maia Kinnebrew, Rajat Rohatgi, Christian SieboldMark S. P. Sansom. (2023) The energetics and ion coupling of cholesterol transport through Patched1. Science Advances 9:34.
Crossref
Mahabir Prasad, Niall J. English & Somendra Nath Chakraborty. (2023) Effect of static electric fields on liquid water, its structure, dynamics, and hydrogen bond asymmetry: A molecular dynamics simulation study of TIP4P/2005 water model. The Journal of Chemical Physics 159:5.
Crossref
Bjørn Kvamme & Atanas Vasilev. (2023) Black Sea hydrate production value and options for clean energy production. RSC Advances 13:30, pages 20610-20645.
Crossref
Suwei Liu, Sinan Keten & Richard M. Lueptow. (2023) Effect of molecular dynamics water models on flux, diffusivity, and ion dynamics for polyamide membrane simulations. Journal of Membrane Science 678, pages 121630.
Crossref
Johann Wachlmayr, Gotthold Fläschner, Kristyna Pluhackova, Walter Sandtner, Christine Siligan & Andreas Horner. (2023) Entropic barrier of water permeation through single-file channels. Communications Chemistry 6:1.
Crossref
Simran Patel, Haydara Hasan, Divyesh Umraliya, Bharat Kumar Reddy Sanapalli & Vidyasrilekha Yele. (2023) Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study. Journal of Molecular Modeling 29:6.
Crossref
Isabella Romeo, Antonella Brizzi, Federica Pessina, Francesca Alessandra Ambrosio, Francesca Aiello, Carmela Belardo, Gabriele Carullo, Giosuè Costa, Luciano De Petrocellis, Maria Frosini, Livio Luongo, Samuele Maramai, Marco Paolino, Aniello Schiano Moriello, Claudia Mugnaini, Francesco Scorzelli, Sabatino Maione, Federico Corelli, Vincenzo Di Marzo, Stefano Alcaro & Anna Artese. (2023) In Silico -Guided Rational Drug Design and Synthesis of Novel 4-(Thiophen-2-yl)butanamides as Potent and Selective TRPV1 Agonists . Journal of Medicinal Chemistry 66:10, pages 6994-7015.
Crossref
Pedro M. C. Matias, Joana F. M. Sousa, Eva F. Bernardino, João P. Vareda, Luisa Durães, Paulo E. Abreu, Jorge M. C. Marques, Dina Murtinho & Artur J. M. Valente. (2023) Reduced Chitosan as a Strategy for Removing Copper Ions from Water. Molecules 28:10, pages 4110.
Crossref
Stoyan Iliev, Sonya Tsibranska, Anela Ivanova, Slavka Tcholakova & Nikolai Denkov. (2023) Computational assessment of hexadecane freezing by equilibrium atomistic molecular dynamics simulations. Journal of Colloid and Interface Science 638, pages 743-757.
Crossref
Rafael M. Madero-Castro, Azahara Luna-Triguero, Andrzej Sławek, José Manuel Vicent-Luna & Sofia Calero. (2023) On the Use of Water and Methanol with Zeolites for Heat Transfer. ACS Sustainable Chemistry & Engineering 11:11, pages 4317-4328.
Crossref
Bjørn Kvamme & Atanas Vasilev. (2023) Black Sea gas hydrates: safe long terms storage of CO 2 with environmentally friendly energy production . Sustainable Energy & Fuels 7:6, pages 1466-1493.
Crossref
Yuechen Gao, Yihua Lu & Xi Zhu. (2022) Mateverse, the Future Materials Science Computation Platform Based on Metaverse. The Journal of Physical Chemistry Letters 14:1, pages 148-157.
Crossref
A.G. Kalinichev & J.D. Bass. (2023) COMPUTER SIMULATIONS OF SUPERCRITICAL WATER OVER A WIDE RANGE OF DENSITIES. COMPUTER SIMULATIONS OF SUPERCRITICAL WATER OVER A WIDE RANGE OF DENSITIES.
Jonathan Torstensen, Vegar Ottesen, Sandra Rodríguez-Fabià, Kristin Syverud, Lars Johansson & Anders Lervik. (2022) The influence of temperature on cellulose swelling at constant water density. Scientific Reports 12:1.
Crossref
Jian Wang, Yonggang Zheng, Hongwu Zhang & Hongfei Ye. (2022) Machine learning-generated TIP4P-BGWT model for liquid and supercooled water. Journal of Molecular Liquids 367, pages 120459.
Crossref
Xinyan Wang & Ying-Lung Steve Tse. (2022) Flexible Polarizable Water Model Parameterized via Gaussian Process Regression. Journal of Chemical Theory and Computation.
Crossref
Shouwei Liao, Qia Ke, Yanying Wei & Libo Li. (2022) Water-Graphene non-bonded interaction parameters: Development and influence on molecular dynamics simulations. Applied Surface Science 603, pages 154477.
Crossref
Wenhui Zhao, Wen Wu Xu, Jian Jiang, Xiaorong Zhao, Xiangmei Duan, Yunxiang Sun, Joseph S. Francisco & Xiao Cheng Zeng. (2022) Evidence of Formation of Monolayer Hydrated Salts in Nanopores. Journal of the American Chemical Society 144:41, pages 18976-18985.
Crossref
Xiang Yang, Alberto Scacchi, Hossein Vahid, Maria Sammalkorpi & Tapio Ala-Nissila. (2022) Interaction between two polyelectrolytes in monovalent aqueous salt solutions. Physical Chemistry Chemical Physics 24:35, pages 21112-21121.
Crossref
Viktoria Korn & Kristyna Pluhackova. (2022) Not sorcery after all: Roles of multiple charged residues in membrane insertion of gasdermin-A3. Frontiers in Cell and Developmental Biology 10.
Crossref
Georg Diez, Daniel Nagel & Gerhard Stock. (2022) Correlation-Based Feature Selection to Identify Functional Dynamics in Proteins. Journal of Chemical Theory and Computation 18:8, pages 5079-5088.
Crossref
Khetam Khasawinah, Zain Alzoubi & Abdalla Obeidat. (2022) Free-energy differences of OPC-water and SPC/HW-heavy-water models using the Bennett acceptance ratio. Heliyon 8:8, pages e10000.
Crossref
Nikolaus Gössweiner‐Mohr, Christine Siligan, Kristyna Pluhackova, Linnea Umlandt, Sabina Koefler, Natasha Trajkovska & Andreas Horner. (2022) The Hidden Intricacies of Aquaporins: Remarkable Details in a Common Structural Scaffold. Small 18:31.
Crossref
Bjørn Kvamme. (2022) Mechanisms for CH4/CO2 Swapping in Natural Sediments. Fluids 7:8, pages 260.
Crossref
Matteo Castelli, Filippo Doria, Mauro Freccero, Giorgio Colombo & Elisabetta Moroni. (2022) Studying the Dynamics of a Complex G-Quadruplex System: Insights into the Comparison of MD and NMR Data. Journal of Chemical Theory and Computation 18:7, pages 4515-4528.
Crossref
Yusuke Asakuma, Tomoisa Maeda, Takahiro Takai, Anita Hyde, Chi Phan, Shinya Ito & Shuji Taue. (2022) Microwaves reduce water refractive index. Scientific Reports 12:1.
Crossref
Zhouhua Wang, Cao Yu, Jianfei Zhao, Ping Guo & Huang Liu. (2022) Molecular dynamics simulation for quantitative characterization of wettability transition on silica surface. Journal of Materials Research and Technology 19, pages 4371-4380.
Crossref
Kuan-Ting Chen, Qin-Yi Li & Koji Takahashi. (2022) Slip Flow on Graphene: Current Status and Perspective. Journal of Thermal Science 31:4, pages 1115-1134.
Crossref
Bjørn Kvamme. (2022) Thermodynamics and Kinetic Mechanisms for CH 4 /CO 2 Swapping in Natural Sediments . Energy & Fuels 36:12, pages 6374-6396.
Crossref
Hossein Vahid, Alberto Scacchi, Xiang Yang, Tapio Ala-Nissila & Maria Sammalkorpi. (2022) Modified Poisson–Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions. The Journal of Chemical Physics 156:21.
Crossref
Stefania A. Mari, Kristyna Pluhackova, Joka Pipercevic, Matthew Leipner, Sebastian Hiller, Andreas Engel & Daniel J. Müller. (2022) Gasdermin-A3 pore formation propagates along variable pathways. Nature Communications 13:1.
Crossref
Man Wang, Qiangqiang Sun, Chao Yang & Lin Cheng. (2022) Molecular dynamics simulation of thermal de-icing on a nanochannel with hot fluids. Journal of Molecular Liquids 354, pages 118859.
Crossref
Bharat Kumar Reddy Sanapalli, Vidyasrilekha Yele, Lalji Baldaniya & Veera Venkata Satyanarayana Reddy Karri. (2022) Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies. Journal of Molecular Modeling 28:5.
Crossref
Mohammad Khavani, Piotr Batys, Suvesh M. Lalwani, Chikaodinaka I. Eneh, Anna Leino, Jodie L. Lutkenhaus & Maria Sammalkorpi. (2022) Effect of Ethanol and Urea as Solvent Additives on PSS–PDADMA Polyelectrolyte Complexation. Macromolecules 55:8, pages 3140-3150.
Crossref
Jun Chen & Wei Zhuang. (2022) Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics. Chinese Journal of Chemical Physics 35:2, pages 227-241.
Crossref
Mohammed Afzal Azam & Anjali Singh. (2022) Molecular insight into the binding mode of thieno[3,2-c]pyrazol-3-ols with Streptococcus pneumoniae MurF enzyme by combined molecular modeling approach. Structural Chemistry 33:2, pages 491-503.
Crossref
Daniel Conde, Pablo F. Garrido, Martín Calvelo, Ángel Piñeiro & Rebeca Garcia-Fandino. (2022) Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison. International Journal of Molecular Sciences 23:6, pages 3158.
Crossref
Mehdi Ghasemi, Ali Shafiei & Jalal Foroozesh. (2022) A systematic and critical review of application of molecular dynamics simulation in low salinity water injection. Advances in Colloid and Interface Science 300, pages 102594.
Crossref
Bharat Kumar Reddy. Sanapalli, Vidyasrilekha. Yele, Dilep Kumar. Sigalapalli, Nikhil Gadewal, Afzal B. Shaik, Richie R. Bhandare, Sivakumar. Annadurai & Veera Venkata Satyanarayana Reddy. Karri. (2022) Forging of nicotine for the effective management of diabetic wounds: A hybrid of scaffold hopping and molecular dynamics simulation approaches. Arabian Journal of Chemistry 15:2, pages 103585.
Crossref
Hajime Torii. (2022) Singular value decomposition analysis of the electron density changes occurring upon electrostatic polarization of water. RSC Advances 12:5, pages 2564-2573.
Crossref
Ignjat FilipovicP.P., Emina MrkalicM.M., Giorgio Pelosi, Vesna Kojic, Dimitar Jakimov, Dejan Baskic & Zoran MatovicD.D.. (2022) Structural, biological and computational study of oxamide derivative. Journal of the Serbian Chemical Society 87:5, pages 545-559.
Crossref
Bilge Bicak, Bahar Gok, Serda Kecel-Gunduz & Yasemin Budama-Kilinc. 2022. Computer Aided Pharmaceutics and Drug Delivery. Computer Aided Pharmaceutics and Drug Delivery 681 703 .
Jin Li. 2022. Application of Intelligent Systems in Multi-modal Information Analytics. Application of Intelligent Systems in Multi-modal Information Analytics 602 609 .
Kota Honda, Rintaro Fujikawa, Xiao Ma, Norifumi Yamamoto, Kota Fujiwara, Akiko Kaneko & Yutaka Abe. (2021) The formation and growth model of a CO 2 hydrate layer based on molecular dynamics . AIChE Journal 68:1.
Crossref
Kristyna Pluhackova, Florian M. Wilhelm & Daniel J. Müller. (2021) Lipids and Phosphorylation Conjointly Modulate Complex Formation of β2-Adrenergic Receptor and β-arrestin2. Frontiers in Cell and Developmental Biology 9.
Crossref
Hiroki Takamatsu & Tomonori Ohba. (2021) Water Adsorption Control by Surface Nanostructures on Graphene-Related Materials by Grand Canonical Monte Carlo Simulations. Langmuir 37:50, pages 14646-14656.
Crossref
Pawel R. Laskowski, Kristyna Pluhackova, Maximilian Haase, Brian M. Lang, Gisela Nagler, Andreas Kuhn & Daniel J. Müller. (2021) Monitoring the binding and insertion of a single transmembrane protein by an insertase. Nature Communications 12:1.
Crossref
Yinhao Yu, Xiongwen Xu, Jinping Liu, Yuehui Liu, Wenhao Cai & Jianxun Chen. (2021) The study of water wettability on solid surfaces by molecular dynamics simulation. Surface Science 714, pages 121916.
Crossref
Bjørn Kvamme, Na Wei, Jinzhou Zhao, Shouwei Zhou, Liehui Zhang, Wantong Sun & Navid Saeidi. (2021) Routes to hydrate formation from water dissolved in gas and impact of mineral surfaces. Petroleum 7:4, pages 385-401.
Crossref
Bjørn Kvamme & Navid Saeidi. (2021) A zero emission scheme for producing energy from natural gas hydrates and conventional natural gas. Petroleum 7:4, pages 364-384.
Crossref
Vidyasrilekha Yele, Dilep Kumar Sigalapalli, Srikanth Jupudi & Afzal Azam Mohammed. (2021) DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives. Journal of Molecular Modeling 27:12.
Crossref
Todd P. Silverstein. (2021) The Proton in Biochemistry: Impacts on Bioenergetics, Biophysical Chemistry, and Bioorganic Chemistry. Frontiers in Molecular Biosciences 8.
Crossref
Jorge Alberto Aguilar-Pineda, Mazen Albaghdadi, Wanlin Jiang, Karin J. Vera-Lopez, Rita Nieto-Montesinos, Karla Lucia F. Alvarez, Gonzalo Davila Del-Carpio, Badhin Gómez, Mark E. Lindsay, Rajeev Malhotra & Christian L. Lino Cardenas. (2021) Structural and Functional Analysis of Female Sex Hormones against SARS-CoV-2 Cell Entry. International Journal of Molecular Sciences 22:21, pages 11508.
Crossref
Cristina Cantarutti, M. Cristina Vargas, Cedrix J. Dongmo Foumthuim, Mireille Dumoulin, Sara La Manna, Daniela Marasco, Carlo Santambrogio, Rita Grandori, Giacinto Scoles, Miguel A. Soler, Alessandra Corazza & Sara Fortuna. (2021) Insights on peptide topology in the computational design of protein ligands: the example of lysozyme binding peptides. Physical Chemistry Chemical Physics 23:40, pages 23158-23172.
Crossref
Yue Wang, Xiaoxiang Yu, Xiao Wan, Nuo Yang & Chengcheng Deng. (2021) Anomalous Impact of Surface Wettability on Leidenfrost Effect at Nanoscale. Chinese Physics Letters 38:9, pages 094401.
Crossref
Alberto Torres, Luana S. Pedroza, Marivi Fernandez-Serra & Alexandre R. Rocha. (2021) Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water . The Journal of Physical Chemistry B 125:38, pages 10772-10778.
Crossref
Wenhui Zhao, Yunxiang Sun, Weiduo Zhu, Jian Jiang, Xiaorong Zhao, Dongdong Lin, Wenwu Xu, Xiangmei Duan, Joseph S. Francisco & Xiao Cheng Zeng. (2021) Two-dimensional monolayer salt nanostructures can spontaneously aggregate rather than dissolve in dilute aqueous solutions. Nature Communications 12:1.
Crossref
Suvesh M. Lalwani, Piotr Batys, Maria Sammalkorpi & Jodie L. Lutkenhaus. (2021) Relaxation Times of Solid-like Polyelectrolyte Complexes of Varying pH and Water Content. Macromolecules 54:17, pages 7765-7776.
Crossref
Jorge A. Aguilar-Pineda, Karin J. Vera-Lopez, Pallavi Shrivastava, Miguel A. Chávez-Fumagalli, Rita Nieto-Montesinos, Karla L. Alvarez-Fernandez, Luis D. Goyzueta Mamani, Gonzalo Davila Del-Carpio, Badhin Gomez-Valdez, Clint L. Miller, Rajeev Malhotra, Mark E. Lindsay & Christian L. Lino Cardenas. (2021) Vascular smooth muscle cell dysfunction contribute to neuroinflammation and Tau hyperphosphorylation in Alzheimer disease. iScience 24:9, pages 102993.
Crossref
Rabindranath Paul & Sandip Paul. (2021) Prediction of local thermodynamics of water in and around endo-functionalized molecular tube receptors: An approach using grid inhomogeneous solvation theory. Journal of Molecular Liquids 334, pages 116338.
Crossref
Johanna-Barbara Linse & Jochen S. Hub. (2021) Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The Journal of Chemical Physics 154:19.
Crossref
Jacek Kozuch, Samuel H. Schneider, Chu Zheng, Zhe Ji, Richard T. BradshawSteven G. Boxer. (2021) Testing the Limitations of MD-Based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case. The Journal of Physical Chemistry B 125:17, pages 4415-4427.
Crossref
Qiangqiang Sun, Yong Zhao, Kwing-So Choi & Xuerui Mao. (2021) Molecular dynamics simulation of thermal de-icing on a flat surface. Applied Thermal Engineering 189, pages 116701.
Crossref
Martin Calvelo, Charlotte I. Lynch, Juan R. Granja, Mark S. P. Sansom & Rebeca Garcia-Fandiño. (2021) Effect of Water Models on Transmembrane Self-Assembled Cyclic Peptide Nanotubes. ACS Nano 15:4, pages 7053-7064.
Crossref
Ioannis Tsivintzelis, Eirini Karakatsani & Georgios M. Kontogeorgis. (2021) Costa Tsonopoulos – his legacy and some personal reflections on cubic equations of state and beyond. Fluid Phase Equilibria 533, pages 112895.
Crossref
Bjørn Kvamme. (2021) Kinetics of hydrate formation, dissociation and reformation. Chemical Thermodynamics and Thermal Analysis 1-2, pages 100004.
Crossref
Srikanth Jupudi, Mohammed Afzal Azam & Ashish Wadhwani. (2020) Design, synthesis and molecular modelling of phenoxyacetohydrazide derivatives as Staphylococcus aureus MurD inhibitors. Chemical Papers 75:3, pages 1221-1235.
Crossref
Hajime Torii & Ryota Ukawa. (2021) Role of Intermolecular Charge Fluxes in the Hydrogen-Bond-Induced Frequency Shifts of the OH Stretching Mode of Water. The Journal of Physical Chemistry B 125:5, pages 1468-1475.
Crossref
Bowen Han, Christine M. Isborn & Liang Shi. (2021) Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models. Journal of Chemical Theory and Computation 17:2, pages 889-901.
Crossref
Gerard Alonso, Pablo Gamallo, Cristina Rincón & Ramón Sayós. (2021) Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations. Journal of Molecular Liquids 324, pages 114661.
Crossref
Valeria García-Melgarejo, Edgar Núñez-Rojas & José Alejandre. (2021) United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones. Journal of Molecular Liquids 323, pages 114576.
Crossref
Mohammed Afzal Azam & Vyshaag Chembakam veetil Manoj. (2020) An explorative study on diarylquinoline-based inhibitor targeting Enterococcus faecium MurF. Structural Chemistry 32:1, pages 115-125.
Crossref
Zheng Chen, Mingrui Liao, Lizhi Zhang & Jian Zhou. (2020) Molecular simulations on the hydration and underwater oleophobicity of zwitterionic self‐assembled monolayers. AIChE Journal 67:2.
Crossref
J. Puibasset, P. Judeinstein & J.-M. Zanotti. (2021) Bulk supercooled water versus adsorbed films on silica surfaces: specific heat by Monte Carlo simulation . Physical Chemistry Chemical Physics 23:3, pages 2275-2285.
Crossref
Nini Wu, Liangcai Zeng, Ting Fu, Zhaohui Wang & Xiaolei Deng. (2021) Mechanism of heat transfer enhancement by nanochannels copper plate interface wettability: A molecular dynamics study. International Journal of Thermal Sciences 159, pages 106589.
Crossref
Vasily ArtemovVasily Artemov. 2021. The Electrodynamics of Water and Ice. The Electrodynamics of Water and Ice 131 169 .
Roman Belousov, Muhammad Nawaz Qaisrani, Ali Hassanali & Édgar Roldán. (2020) First-passage fingerprints of water diffusion near glutamine surfaces. Soft Matter 16:40, pages 9202-9216.
Crossref
Yeyue Xiong, Parviz Seifpanahi Shabane & Alexey V. Onufriev. (2020) Melting Points of OPC and OPC3 Water Models. ACS Omega 5:39, pages 25087-25094.
Crossref
Abbie Romano, Sotirios Grammatikos, Mike Riley & Ana Bras. (2020) Physicochemical characterisation of bio-based insulation to explain their hygrothermal behaviour. Construction and Building Materials 258, pages 120163.
Crossref
Kai S. Exner & Anela Ivanova. (2020) Identifying a gold nanoparticle as a proactive carrier for transport of a doxorubicin-peptide complex. Colloids and Surfaces B: Biointerfaces 194, pages 111155.
Crossref
Charlotte I. Lynch, Shanlin RaoMark S. P. Sansom. (2020) Water in Nanopores and Biological Channels: A Molecular Simulation Perspective. Chemical Reviews 120:18, pages 10298-10335.
Crossref
Qian Tian, Haoyu Zhao & Sindee L. Simon. (2020) Kinetic study of alkyl methacrylate polymerization in nanoporous confinement over a broad temperature range. Polymer 205, pages 122868.
Crossref
Bjørn Kvamme, Jinzhou Zhao, Na Wei, Wantong Sun, Mojdeh Zarifi, Navid Saeidi, Shouwei Zhou, Tatiana Kuznetsova & Qingping Li. (2020) Why Should We Use Residual Thermodynamics for Calculation of Hydrate Phase Transitions?. Energies 13:16, pages 4135.
Crossref
Haruna L. Barazorda-Ccahuana, Vinicius Theiss-De-Rosso, Diego Ernesto Valencia & Badhin Gómez. (2020) Heat-Stable Hazelnut Profilin: Molecular Dynamics Simulations and Immunoinformatics Analysis. Polymers 12:8, pages 1742.
Crossref
Rohit Satyam, Tulika Bhardwaj, Niraj Kumar Jha, Saurabh Kumar Jha & Parma Nand. (2020) Toward a chimeric vaccine against multiple isolates of Mycobacteroides - An integrative approach. Life Sciences 250, pages 117541.
Crossref
Zelig Chernia & Yoav Tsori. (2020) Hydrogen bonding of dimethylpyridine clusters in water: Correlation between the lower consolute solution temperature and electron interaction energy. The Journal of Chemical Physics 152:20.
Crossref
Yun Li, Meng Chen, Hongzhe Song, Peng Yuan, Baifa Zhang, Dong Liu, Huijun Zhou & Hongling Bu. (2020) Effect of Cations (Na + , K + , and Ca 2+ ) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation . ACS Earth and Space Chemistry 4:4, pages 572-582.
Crossref
Sara Aranifard & Akbar Shojaei. (2020) Chitosan interphase around nanodiamond: Insight from equilibrium molecular dynamics. Diamond and Related Materials 104, pages 107737.
Crossref
Jeffery M. Tharp, J. Trae Hampton, Catrina A. Reed, Andreas Ehnbom, Peng-Hsun Chase Chen, Jared S. Morse, Yadagirri Kurra, Lisa M. Pérez, Shiqing Xu & Wenshe Ray Liu. (2020) An amber obligate active site-directed ligand evolution technique for phage display. Nature Communications 11:1.
Crossref
Pablo F. Garrido, Martín Calvelo, Rebeca Garcia-Fandiño & Ángel Piñeiro. (2020) Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes. Biomolecules 10:3, pages 431.
Crossref
Bjørn Kvamme, Jinzhou Zhao, Na Wei & Navid Saeidi. (2020) Hydrate—A Mysterious Phase or Just Misunderstood?. Energies 13:4, pages 880.
Crossref
Mohammed Afzal Azam, Janarthanan Thathan & Srikanth Jupudi. (2020) Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors. Computational Biology and Chemistry 84, pages 107197.
Crossref
Qixuan Lin, Shouwei Liao, Libo Li, Weiying Li, Fengxia Yue, Feng Peng & Junli Ren. (2020) Solvent effect on xylose conversion under catalyst-free conditions: insights from molecular dynamics simulation and experiments. Green Chemistry 22:2, pages 532-539.
Crossref
Maciej Dawidowski, Vishal C. Kalel, Valeria Napolitano, Roberto Fino, Kenji Schorpp, Leonidas Emmanouilidis, Dominik Lenhart, Michael Ostertag, Marcel Kaiser, Marta Kolonko, Bettina Tippler, Wolfgang Schliebs, Grzegorz Dubin, Pascal Mäser, Igor V. Tetko, Kamyar Hadian, Oliver Plettenburg, Ralf Erdmann, Michael Sattler & Grzegorz M. Popowicz. (2019) Structure–Activity Relationship in Pyrazolo[4,3- c ]pyridines, First Inhibitors of PEX14–PEX5 Protein–Protein Interaction with Trypanocidal Activity . Journal of Medicinal Chemistry 63:2, pages 847-879.
Crossref
Justin A. Lemkul. 2020. Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly. Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly 1 71 .
Fabien Cailliez, Pascal Pernot, Francesco Rizzi, Reese Jones, Omar Knio, Georgios Arampatzis & Petros Koumoutsakos. 2020. Uncertainty Quantification in Multiscale Materials Modeling. Uncertainty Quantification in Multiscale Materials Modeling 169 227 .
Young In Jhon, Chulki Kim, Young Tae Byun, Ju Han Lee & Young Min Jhon. (2019) Facile large-area fabrication of highly selective and permeable few-layered graphene: A molecular dynamics study. Carbon 155, pages 369-378.
Crossref
Mohammed Afzal Azam & Srikanth Jupudi. (2019) Structure-based virtual screening to identify inhibitors against Staphylococcus aureus MurD enzyme. Structural Chemistry 30:6, pages 2123-2133.
Crossref
Yeyue Xiong & Alexey V. Onufriev. (2019) Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator. PLOS ONE 14:11, pages e0224991.
Crossref
Alper Tunga Celebi, Chinh Thanh Nguyen, Remco Hartkamp & Ali Beskok. (2019) The role of water models on the prediction of slip length of water in graphene nanochannels. The Journal of Chemical Physics 151:17.
Crossref
Wenfei Li, Ming Chen, Eran Rabani, Roi Baer & Daniel Neuhauser. (2019) Stochastic embedding DFT: Theory and application to p -nitroaniline in water . The Journal of Chemical Physics 151:17.
Crossref
Piotr Batys, Samu Kivistö, Suvesh Manoj Lalwani, Jodie L. Lutkenhaus & Maria Sammalkorpi. (2019) Comparing water-mediated hydrogen-bonding in different polyelectrolyte complexes. Soft Matter 15:39, pages 7823-7831.
Crossref
Kentaro Kido. (2019) A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation. Journal of Computational Chemistry 40:24, pages 2072-2085.
Crossref
Martin Lepsik, Roman Sommer, Sakonwan Kuhaudomlarp, Mickaël Lelimousin, Emanuele Paci, Annabelle Varrot, Alexander Titz & Anne Imberty. (2019) Induction of rare conformation of oligosaccharide by binding to calcium-dependent bacterial lectin: X-ray crystallography and modelling study. European Journal of Medicinal Chemistry 177, pages 212-220.
Crossref
Shujuan Li & Burkhard Schmidt. (2019) Replica exchange MD simulations of two-dimensional water in graphene nanocapillaries: rhombic versus square structures, proton ordering, and phase transitions . Physical Chemistry Chemical Physics 21:32, pages 17640-17654.
Crossref
Aneta Michna, Piotr Batys, Maria Morga, Agata Pomorska, Magdalena Wytrwal-Sarna, Mariusz Kepczynski & Zbigniew Adamczyk. (2019) Formation of Strong Polycation (Poly[(3-allylamino-2-hydroxypropyl)trimethylammonium chloride]) Monolayers on Mica, Silica, and Gold Substrates: Modeling and Experimental Studies. The Journal of Physical Chemistry C 123:31, pages 19022-19032.
Crossref
Abdalla Obeidat & Mohammad Badarneh. (2019) New estimations of vapor density and surface tension of water at low temperatures using scaled model. Journal of Molecular Liquids 287, pages 110952.
Crossref
Somaye Hosseini, Hadi Savaloni & Mehran Gholipour Shahraki. (2019) Influence of surface morphology and nano-structure on hydrophobicity: A molecular dynamics approach. Applied Surface Science 485, pages 536-546.
Crossref
Steven Y. Liem & Paul L. A. Popelier. (2019) The influence of water potential in simulation: a catabolite activator protein case study. Journal of Molecular Modeling 25:8.
Crossref
Muhammad Nawaz Qaisrani, Luca Grisanti, Ralph Gebauer & Ali Hassanali. (2019) Structural and dynamical heterogeneities at glutamine–water interfaces. Physical Chemistry Chemical Physics 21:29, pages 16083-16094.
Crossref
Dmitry Bedrov, Jean-Philip Piquemal, Oleg Borodin, Alexander D. MacKerellJr.Jr., Benoît Roux & Christian Schröder. (2019) Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields. Chemical Reviews 119:13, pages 7940-7995.
Crossref
Edgar Núñez-Rojas, Valeria García-Melgarejo, Alexander Pérez de la Luz & José Alejandre. (2019) Systematic parameterization procedure to develop force fields for molecular fluids using explicit water. Fluid Phase Equilibria 490, pages 1-12.
Crossref
Jan Dočkal, Martin Svoboda, Martin Lísal & Filip Moučka. (2019) A general hydrogen bonding definition based on three-dimensional spatial distribution functions and its extension to quantitative structural analysis of solutions and general intermolecular bonds. Journal of Molecular Liquids 281, pages 225-235.
Crossref
F. Moučka, S. Zamfir, D. Bratko & A. Luzar. (2019) Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field. The Journal of Chemical Physics 150:16.
Crossref
Yile Wang, Yifan Chen, Yan Huang, Qi Zhang, Yucang Zhang, Jianwei Li & Chunman Jia. (2019) A switch-on fluorophore using water molecules via hydrogen bonding and its application for bio-imaging of formaldehyde in living cells . Analytical Methods 11:17, pages 2311-2319.
Crossref
Pilar C. Suarez-Martinez, Piotr Batys, Maria Sammalkorpi & Jodie L. Lutkenhaus. (2019) Time–Temperature and Time–Water Superposition Principles Applied to Poly(allylamine)/Poly(acrylic acid) Complexes. Macromolecules 52:8, pages 3066-3074.
Crossref
Elena D. Belega. (2018) The dynamics of solid and liquid phases of water octamer, decamer, and dodecamer. Structural Chemistry 30:2, pages 595-603.
Crossref
F. G. A. Estrada, J. M. C. Marques & A. J. M. Valente. (2019) Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water. ChemistryOpen 8:4, pages 438-446.
Crossref
Jörg Baz, Christoph Held, Jürgen Pleiss & Niels Hansen. (2019) Thermophysical properties of glyceline–water mixtures investigated by molecular modelling. Physical Chemistry Chemical Physics 21:12, pages 6467-6476.
Crossref
James Lincoff, Sukanya Sasmal & Teresa Head-Gordon. (2019) The combined force field-sampling problem in simulations of disordered amyloid-β peptides. The Journal of Chemical Physics 150:10.
Crossref
Valerio Ferrario & Jürgen Pleiss. (2019) Molecular simulations of enzymes under non-natural conditions. The European Physical Journal Special Topics 227:14, pages 1631-1638.
Crossref
Trung B. Nguyen & Chi M. Phan. (2018) Influence of Temperature on the Surface Tension of Triton Surfactant Solutions. Journal of Surfactants and Detergents 22:2, pages 229-235.
Crossref
Meng An, Baris Demir, Xiao Wan, Han Meng, Nuo Yang & Tiffany R. Walsh. (2019) Predictions of Thermo‐Mechanical Properties of Cross‐Linked Polyacrylamide Hydrogels Using Molecular Simulations. Advanced Theory and Simulations 2:3.
Crossref
Andrew W. Milne & Miguel Jorge. (2018) Polarization Corrections and the Hydration Free Energy of Water. Journal of Chemical Theory and Computation 15:2, pages 1065-1078.
Crossref
G C Loh. (2019) Fast water desalination by carbon-doped boron nitride monolayer: transport assisted by water clustering at pores. Nanotechnology 30:5, pages 055401.
Crossref
Liqiang Ai, Yusi Zhou & Min Chen. (2019) A reactive force field molecular dynamics simulation of the dynamic properties of hydrogen bonding in supercritical water. Journal of Molecular Liquids 276, pages 83-92.
Crossref
Sridip Parui & Biman Jana. (2019) Factors Promoting the Formation of Clathrate-Like Ordering of Water in Biomolecular Structure at Ambient Temperature and Pressure. The Journal of Physical Chemistry B 123:4, pages 811-824.
Crossref
Pedro Augusto Franco Pinheiro Moreira, Roberto Gomes de Aguiar Veiga & Maurice de Koning. (2019) Elastic constants of ice I h as described by semi-empirical water models . The Journal of Chemical Physics 150:4.
Crossref
Xiaohui Wang, Boming Deng & Zhaoxi Sun. (2018) Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent. Journal of Molecular Modeling 25:1.
Crossref
Yury N. Vorobjev. 2019. Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes. Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes 163 202 .
Yuriy Khalak, Björn Baumeier & Mikko Karttunen. (2018) Improved general-purpose five-point model for water: TIP5P/2018. The Journal of Chemical Physics 149:22.
Crossref
Ardavan Farahvash, Igor Leontyev & Alexei Stuchebrukhov. (2018) Dynamic and Electronic Polarization Corrections to the Dielectric Constant of Water. The Journal of Physical Chemistry A 122:48, pages 9243-9250.
Crossref
Sridip Parui & Biman Jana. (2018) Molecular Insights into the Unusual Structure of an Antifreeze Protein with a Hydrated Core. The Journal of Physical Chemistry B 122:43, pages 9827-9839.
Crossref
Pedro Antonio Santos-Flórez, Carlos J. Ruestes & Maurice de Koning. (2018) Uniaxial-deformation behavior of ice I h as described by the TIP4P/Ice and mW water models . The Journal of Chemical Physics 149:16.
Crossref
Piotr Batys, Yanpu Zhang, Jodie L. Lutkenhaus & Maria Sammalkorpi. (2018) Hydration and Temperature Response of Water Mobility in Poly(diallyldimethylammonium)–Poly(sodium 4-styrenesulfonate) Complexes. Macromolecules 51:20, pages 8268-8277.
Crossref
Martin Brehm & Martin Thomas. (2018) An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. Journal of Chemical Information and Modeling 58:10, pages 2092-2107.
Crossref
Avijit PodderMansi PanditLatha Narayanan. (2018) Drug Target Prioritization for Alzheimer's Disease Using Protein Interaction Network Analysis. OMICS: A Journal of Integrative Biology 22:10, pages 665-677.
Crossref

Displaying 200 of 677 citing articles. Use the download link below to view the full list of citing articles.

Download full citations list

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.