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Molecular Simulation Volume 45, 2019 - Issue 4-5: Water
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Articles

A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations

Shalini J. RukmaniDepartment of Materials Science and Engineering, University of Florida, Gainesville, FL, USA;George and Josephine Butler Polymer Research Laboratory, Department of Chemistry, University of Florida, Gainesville, FL, USAView further author information
,
Grit KupganDepartment of Materials Science and Engineering, University of Florida, Gainesville, FL, USA;George and Josephine Butler Polymer Research Laboratory, Department of Chemistry, University of Florida, Gainesville, FL, USAView further author information
,
Dylan M. AnstineDepartment of Materials Science and Engineering, University of Florida, Gainesville, FL, USA;George and Josephine Butler Polymer Research Laboratory, Department of Chemistry, University of Florida, Gainesville, FL, USAView further author information
&
Coray M. ColinaDepartment of Materials Science and Engineering, University of Florida, Gainesville, FL, USA;George and Josephine Butler Polymer Research Laboratory, Department of Chemistry, University of Florida, Gainesville, FL, USA;Department of Chemistry, University of Florida, Gainesville, FL, USACorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0003-2367-1352View further author information
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Pages 310-321 | Received 19 Aug 2018, Accepted 25 Sep 2018, Published online: 12 Oct 2018

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Xue-Dan Yang, Wei Chen, Ying Ren & Liang-Yin Chu. (2022) Exploring dielectric spectra of polymer through molecular dynamics simulations. Molecular Simulation 48:10, pages 935-943.
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Maimoona Sharif, Xiaomei Wu, Yunsong Yu, Tingting Zhang & Zaoxiao Zhang. (2022) Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation. Molecular Simulation 48:6, pages 484-494.
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Lei Xian, Shuchang Li, Shuangyu Lv, Lei Chen & Wen-Quan Tao. (2023) Impact of deposited Pt particles on water channel connectivity and proton conductivity in proton exchange membranes: A molecular dynamics study. International Journal of Hydrogen Energy.
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Josef Kehrein & Christoph Sotriffer. (2023) Molecular Dynamics Simulations for Rationalizing Polymer Bioconjugation Strategies: Challenges, Recent Developments, and Future Opportunities. ACS Biomaterials Science & Engineering.
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Junhe Chen, Matthew J. Warner, Benjamin Sikora, Daniel Kiddle, Danielle Coverdell, Omar Allam, Paul A. Kohl & Seung Soon Jang. (2023) The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach. Physical Chemistry Chemical Physics 25:17, pages 12522-12531.
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Patrick K. Quoika, Anna S. Kamenik, Monica L. Fernández-Quintero, Martin Zacharias & Klaus R. Liedl. (2023) Water model determines thermosensitive and physicochemical properties of poly(N-isopropylacrylamide) in molecular simulations. Frontiers in Materials 10.
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Luguang Qi, Chang Li, Yunhe Bai, Xingchen Hu, Tong Song, Yuntian Xiao & Chuang Xie. (2022) The habit evolution of 6-amino-1,3-dimethyl-5-nitrosouracil hydrate: Effect of acid and polymer additives. Journal of Crystal Growth 600, pages 126894.
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Ahlam Benkhelifa, Kamel Eddine Boudraa & Tewfik Bouchaour. (2022) Enhancement of shape memory properties of thermo-responsive copolymers-based 2-hydroxy propyl methacrylate and n-isobornyl acrylate. Journal of Thermal Analysis and Calorimetry 147:23, pages 13313-13328.
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Jomary Mercado-Montijo, Dylan M. Anstine, Shalini J. Rukmani, Coray M. Colina & Jennifer S. Andrew. (2022) PEGDA hydrogel structure from semi-dilute concentrations: insights from experiments and molecular simulations. Soft Matter 18:18, pages 3565-3574.
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Kiranmai Yellam, Ratna S. Katiyar & Prateek K. Jha. 2022. Forcefields for Atomistic-Scale Simulations: Materials and Applications. Forcefields for Atomistic-Scale Simulations: Materials and Applications 51 79 .
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Kamel Boudraa & Tewfik Bouchaour. (2021) Investigating physical behavior of polyacrylamide/polyacrylic acid interpenetrating polymer networks through atomistic molecular dynamics simulations. Mechanics of Soft Materials 3:1.
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Maryam Zarghami Dehaghani, Farrokh Yousefi, Farzad Seidi, Babak Bagheri, Amin Hamed Mashhadzadeh, Ghasem Naderi, Amin Esmaeili, Otman Abida, Sajjad Habibzadeh, Mohammad Reza Saeb & Maksym Rybachuk. (2021) Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation. Scientific Reports 11:1.
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Alexander G. Demidov, B. Lakshitha A. Perera, Michael E. Fortunato, Sibo Lin & Coray M. Colina. (2021) Update 1.1 to “pysimm: A python package for simulation of molecular systems”, (PII: S2352711016300395). SoftwareX 15, pages 100749.
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Luguang Qi, Yanhui Jin, Huina Li, Yanpeng Dong & Chuang Xie. (2020) The Role of Solvent in Tautomer Solvate Crystallization: A Case of 6-Amino-1,3-Dimethyl-5-Nitrosouracil. Transactions of Tianjin University 26:6, pages 458-469.
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Hannah R. Reese, Calvin C. Shanahan, Caroline Proulx & Stefano Menegatti. (2020) Peptide science: A “rule model” for new generations of peptidomimetics. Acta Biomaterialia 102, pages 35-74.
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Ping Lin & Coray M Colina. (2019) Molecular simulation of protein–polymer conjugates. Current Opinion in Chemical Engineering 23, pages 44-50.
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