Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 12 (2019)

Browse this journal
Sample our Bioscience journals, sign in here to start your access, Latest two full volumes FREE to you for 14 days

Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 12 (2019)

See all volumes and issues
Vol 42, 2024 Vol 41, 2023 Vol 40, 2022 Vol 39, 2021 Vol 38, 2020 Volume 37, 2019 Vol 36, 2018 Vol 35, 2017 Vol 34, 2016 Vol 33, 2015 Vol 32, 2014 Vol 31, 2013 Vol 30, 2012 Vol 29, 2011-2012 Vol 28, 2010-2011 Vol 27, 2009-2010 Vol 26, 2008-2009 Vol 25, 2007-2008 Vol 24, 2006-2007 Vol 23, 2005-2006 Vol 22, 2004-2005 Vol 21, 2003-2004 Vol 20, 2002-2003 Vol 19, 2001-2002 Vol 18, 2000-2001 Vol 17, 1999-2000 Vol 16, 1998-1999 Vol 15, 1997-1998 Vol 14, 1996-1997 Vol 13, 1995-1996 Vol 12, 1994-1995 Vol 11, 1993-1994 Vol 10, 1992-1993 Vol 9, 1991-1992 Vol 8, 1990-1991 Vol 7, 1989-1990 Vol 6, 1988-1989 Vol 5, 1987-1988 Vol 4, 1986-1987 Vol 3, 1985-1986 Vol 2, 1984-1985 Vol 1, 1983-1984
Download citations Download PDFs Download issue

Research Article

Article
Molecular dynamics and combined docking studies for the identification of Zaire ebola virus inhibitors
Kazeem O. Sulaiman, Temitope U. Kolapo, Abdulmujeeb T. Onawole, Md. Ataul Islam, Rukayat O. Adegoke & Suaibu O. Badmus
Pages: 3029-3040
Published online: 24 Dec 2018
AbstractforMolecular dynamics and combined docking studies for the identification of Zaire ebola virus inhibitors | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 776 Views
  • 20 CrossRef citations
  • 0Altmetric

Letter to the Editor

Letter
A double-edged sword: supramolecular complexes of triazavirine display multicenter binding effects which influence aggregate formation
Yana A. Zabrodskaya, Alexey V. Shvetsov, Vladimir B. Tsvetkov & Vladimir V. Egorov
Pages: 3041-3047
Published online: 15 Nov 2018
AbstractforA double-edged sword: supramolecular complexes of triazavirine display multicenter binding effects which influence aggregate formation | Full Text | References | PDF (2.3 MB) | EPUB
  • 85 Views
  • 4 CrossRef citations
  • 0Altmetric

Research Articles

Article
Structure investigation, enrichment analysis and structure-based repurposing of FDA-approved drugs as inhibitors of BET-BRD4
Padmaja Wakchaure, Ravichandiran Velayutham & Kuldeep K. Roy
Pages: 3048-3057
Published online: 17 Nov 2018
AbstractforStructure investigation, enrichment analysis and structure-based repurposing of FDA-approved drugs as inhibitors of BET-BRD4 | Full Text | References | PDF (3.2 MB) | EPUB
  • 447 Views
  • 12 CrossRef citations
  • 0Altmetric

Letter to the Editor

Letter
Pre-crystallization phase formation of thermolysin hexamers in solution close to crystallization conditions
Mikhail V. Kovalchuk, Anastasiia S. Boikova, Yulia A. Dyakova, Kseniia B. Ilina, Petr V. Konarev, Alyona E. Kryukova, Margarita A. Marchenkova, Yurii V. Pisarevsky & Vladimir I. Timofeev
Pages: 3058-3064
Published online: 23 Dec 2018
AbstractforPre-crystallization phase formation of thermolysin hexamers in solution close to crystallization conditions | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 92 Views
  • 12 CrossRef citations
  • 0Altmetric

Research Articles

Article
Cross-talk between allosteric and orthosteric binding sites of γ-amino butyric acid type A receptors (GABAA-Rs): A computational study revealing the structural basis of selectivity
Pavan V. Payghan, Sudipendra Nath Roy, Dhananjay Bhattacharyya & Nanda Ghoshal
Pages: 3065-3080
Published online: 04 Jan 2019
AbstractforCross-talk between allosteric and orthosteric binding sites of γ-amino butyric acid type A receptors (GABAA-Rs): A computational study revealing the structural basis of selectivity | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 224 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Toward a better understanding of the interaction between somatostatin receptor 2 and its ligands: a structural characterization study using molecular dynamics and conceptual density functional theory
Santhosh Kumar Nagarajan, Sathya Babu, Honglae Sohn, Panneer Devaraju & Thirumurthy Madhavan
Pages: 3081-3102
Published online: 17 Nov 2018
AbstractforToward a better understanding of the interaction between somatostatin receptor 2 and its ligands: a structural characterization study using molecular dynamics and conceptual density functional theory | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
  • 215 Views
  • 8 CrossRef citations
  • 0Altmetric
Article
Two-dimensional Ising model for microarray hybridization: cooperative interactions between bound target molecules
Y. V. Stirmanov, O. V. Matveeva & Y. D. Nechipurenko
Pages: 3103-3108
Published online: 13 Nov 2018
AbstractforTwo-dimensional Ising model for microarray hybridization: cooperative interactions between bound target molecules | Full Text | References | PDF (696.9 KB) | EPUB
  • 99 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Molecular dynamic simulations on an inhibitor of anti-apoptotic Bcl-2 proteins for insights into its interaction mechanism for anti-cancer activity
Aarti Anantram, Harish Kundaikar, Mariam Degani & Arati Prabhu
Pages: 3109-3121
Published online: 10 Dec 2018
AbstractforMolecular dynamic simulations on an inhibitor of anti-apoptotic Bcl-2 proteins for insights into its interaction mechanism for anti-cancer activity | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 427 Views
  • 16 CrossRef citations
  • 0Altmetric
Article
Epigallocatechin-3-gallate location and interaction with late endosomal and plasma membrane model membranes by molecular dynamics
José Villalaín
Pages: 3122-3134
Published online: 17 Nov 2018
AbstractforEpigallocatechin-3-gallate location and interaction with late endosomal and plasma membrane model membranes by molecular dynamics | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 195 Views
  • 13 CrossRef citations
  • 0Altmetric
Article
Screening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation
Jiaying Hou, Qing Zou, Yijun Wang, Qi Gao, Wenhui Yao, Qizheng Yao & Ji Zhang
Pages: 3135-3149
Published online: 18 Sep 2018
AbstractforScreening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation | Full Text | References | PDF (4 MB) | EPUB
  • 361 Views
  • 13 CrossRef citations
  • 0Altmetric
Article
Structure based virtual screening, 3D-QSAR, molecular dynamics and ADMET studies for selection of natural inhibitors against structural and non-structural targets of Chikungunya
Jaykant Vora, Shivani Patel, Sonam Sinha, Sonal Sharma, Anshu Srivastava, Mahesh Chhabria & Neeta Shrivastava
Pages: 3150-3161
Published online: 28 Dec 2018
AbstractforStructure based virtual screening, 3D-QSAR, molecular dynamics and ADMET studies for selection of natural inhibitors against structural and non-structural targets of Chikungunya | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 495 Views
  • 19 CrossRef citations
  • 0Altmetric
Article
Use of artificial neural networks for analysis of the factors affecting particle size in mebudipine nanoemulsion
Samira Khani, Shayan Abbasi, Fariborz Keyhanfar & Amir Amani
Pages: 3162-3167
Published online: 10 Dec 2018
AbstractforUse of artificial neural networks for analysis of the factors affecting particle size in mebudipine nanoemulsion | Full Text | References | PDF (1.1 MB) | EPUB
  • 92 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Insights on inhibition of Plasmodium falciparum plasmepsin I by novel epoxyazadiradione derivatives – molecular docking and comparative molecular field analysis
Mahalakshmi Thillainayagam, Kullappan Malathi, Anand Anbarasu, Harpreet Singh, Renu Bahadur & Sudha Ramaiah
Pages: 3168-3182
Published online: 11 Nov 2018
AbstractforInsights on inhibition of Plasmodium falciparum plasmepsin I by novel epoxyazadiradione derivatives – molecular docking and comparative molecular field analysis | Full Text | References | PDF (2.1 MB) | EPUB
  • 208 Views
  • 18 CrossRef citations
  • 0Altmetric
Article
Insights into the inhibitory mechanism of a resveratrol and clioquinol hybrid against Aβ42 aggregation and protofibril destabilization: A molecular dynamics simulation study
Rajneet Kaur Saini, Suniba Shuaib, Deepti Goyal & Bhupesh Goyal
Pages: 3183-3197
Published online: 24 Dec 2018
AbstractforInsights into the inhibitory mechanism of a resveratrol and clioquinol hybrid against Aβ42 aggregation and protofibril destabilization: A molecular dynamics simulation study | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 589 Views
  • 33 CrossRef citations
  • 0Altmetric
Article
In silico studies and the design of novel agents for the treatment of systemic tuberculosis
Vanja P. Ničković, Zorica N. Vujnović-Živković, Rada Trajković, Dane Krtinić, Lidija Ristić, Milan Radović, Zorica Ćirić, Dušan Sokolović & Aleksandar M. Veselinović
Pages: 3198-3205
Published online: 31 Dec 2018
AbstractforIn silico studies and the design of novel agents for the treatment of systemic tuberculosis | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 171 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation of biased agonists at the dopamine D2 receptor suggests the mechanism of receptor functional selectivity
David Montgomery, Alexandra Campbell, Holli-Joi Sullivan & Chun Wu
Pages: 3206-3225
Published online: 13 Nov 2018
AbstractforMolecular dynamics simulation of biased agonists at the dopamine D2 receptor suggests the mechanism of receptor functional selectivity | Full Text | References | PDF (6.9 MB) | EPUB
  • 616 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Computational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design
Mishra Shashank Shekhar, T. Venkatachalam, Chandra Shekhar Sharma, Hemendra Pratap Singh, Sourav Kalra & Neeraj Kumar
Pages: 3226-3244
Published online: 24 Dec 2018
AbstractforComputational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design | Full Text | References | PDF (3.4 MB) | EPUB
  • 130 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
Comparative in silico study of the differences in the structure and ligand interaction properties of three alpha-expansin proteins from Fragaria chiloensis fruit
Felipe Valenzuela-Riffo, Carlos Gaete-Eastman, Yazmina Stappung, Rodrigo Lizana, Raúl Herrera, María Alejandra Moya-León & Luis Morales-Quintana
Pages: 3245-3258
Published online: 25 Nov 2018
AbstractforComparative in silico study of the differences in the structure and ligand interaction properties of three alpha-expansin proteins from Fragaria chiloensis fruit | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 262 Views
  • 14 CrossRef citations
  • 0Altmetric
Article
In vitro and in silico evaluation of fucosterol from Sargassum horridum as potential human acetylcholinesterase inhibitor
E. S. Castro-Silva, M. Bello, M. Hernández-Rodríguez, J. Correa-Basurto, J. I. Murillo-Álvarez, M. C. Rosales-Hernández & M. Muñoz-Ochoa
Pages: 3259-3268
Published online: 10 Dec 2018
AbstractforIn vitro and in silico evaluation of fucosterol from Sargassum horridum as potential human acetylcholinesterase inhibitor | Full Text | References | PDF (1.8 MB) | EPUB
  • 361 Views
  • 17 CrossRef citations
  • 0Altmetric
Article
Biologically active compounds from two members of the Asteraceae family: Tragopogon dubius Scop. and Tussilago farfara L.
Sengul Uysal, Ismail Senkardes, Adriano Mollica, Gokhan Zengin, Gizem Bulut, Ahmet Dogan, Jasmina Glamočlija, Marina Soković, Devina Lobine & Fawzi M Mahomoodally
Pages: 3269-3281
Published online: 24 Nov 2018
AbstractforBiologically active compounds from two members of the Asteraceae family: Tragopogon dubius Scop. and Tussilago farfara L. | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 611 Views
  • 16 CrossRef citations
  • 0Altmetric

Letter to the Editor

Letter
Interaction and photo–induced cleavage studies of meropenem drug with human serum albumin using spectroscopic and molecular docking investigations
Sabah Ahmed Abdo Esmail, Manal Shamsi & Waddhaah M. Al–Asbahy
Pages: 3282-3289
Published online: 15 Nov 2018
AbstractforInteraction and photo–induced cleavage studies of meropenem drug with human serum albumin using spectroscopic and molecular docking investigations | Full Text | References | PDF (1.3 MB) | EPUB
  • 148 Views
  • 2 CrossRef citations
  • 0Altmetric

Research Articles

Article
Multispectroscopic insight, morphological analysis and molecular docking studies of CuII-based chemotherapeutic drug entity with human serum albumin (HSA) and bovine serum albumin (BSA)
Imtiyaz Yousuf, Masrat Bashir, Farukh Arjmand & Sartaj Tabassum
Pages: 3290-3304
Published online: 01 Nov 2018
AbstractforMultispectroscopic insight, morphological analysis and molecular docking studies of CuII-based chemotherapeutic drug entity with human serum albumin (HSA) and bovine serum albumin (BSA) | Full Text | References | PDF (5.2 MB) | EPUB | Supplemental
  • 328 Views
  • 39 CrossRef citations
  • 0Altmetric

Explore articles