Molecular Simulation, Volume 47, Issue 16 (2021)

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Molecular Simulation, Volume 47, Issue 16 (2021)

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Articles

Article
Conformations, inter-molecular structure and hydrogen bond dynamics of neutral and cationic poly(vinyl amine) in aqueous solution
Sushil Pachpinde & Upendra Natarajan
Pages: 1299-1312
Published online: 31 Aug 2021
AbstractforConformations, inter-molecular structure and hydrogen bond dynamics of neutral and cationic poly(vinyl amine) in aqueous solution | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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Article
Drug repurposing approach against Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase: insight from molecular dynamics simulations
Kimona Kisten, Hezekiel M. Kumalo, Kgothatso E. Machaba, Umar Ndagi & Ndumiso N. Mhlongo
Pages: 1313-1325
Published online: 31 Aug 2021
AbstractforDrug repurposing approach against Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase: insight from molecular dynamics simulations | Full Text | References | PDF (4.1 MB) | EPUB
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Article
Highly selective carbon capture by novel graphene-carbon nanotube hybrids
Padmesh Medesety, Hrushikesh M. Gade, Nitin Kumar Singh & Piyush P. Wanjari
Pages: 1326-1334
Published online: 31 Aug 2021
AbstractforHighly selective carbon capture by novel graphene-carbon nanotube hybrids | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations
Jie Zhu, Dejian Shen, Jingjing Xie, Chunmei Tang, Baosheng Jin & Shengxing Wu
Pages: 1335-1348
Published online: 30 Aug 2021
AbstractforMechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations | Full Text | References | PDF (2.9 MB) | EPUB
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Article
Effect of nano-SiO2 particles modified by 3-aminopropyltriethyloxy silane on mechanical properties and thermal stability of meta-aramid insulation paper
Xu Li, Zhiwei Li, Jinghong Liu, Hao Bai, Xueshi Yuan, Yin Shen, Xinxin Luo, Bifeng Xiong, Jingyu Xie, Jingna Wang & Chao Tang
Pages: 1349-1357
Published online: 29 Aug 2021
AbstractforEffect of nano-SiO2 particles modified by 3-aminopropyltriethyloxy silane on mechanical properties and thermal stability of meta-aramid insulation paper | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Library-based lead compound discovery for CS-1 protein in multiple myeloma: homology modelling, molecular dynamic simulations, virtual screening and molecular docking
Shahrzad Sepehrirad, Arash Amanlou, Kowsar Bagherzadeh, Homa Azizian & Massoud Amanlou
Pages: 1358-1371
Published online: 30 Aug 2021
AbstractforLibrary-based lead compound discovery for CS-1 protein in multiple myeloma: homology modelling, molecular dynamic simulations, virtual screening and molecular docking | Full Text | References | PDF (3.8 MB) | EPUB
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Article
Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from Withania somnifera: a molecular dynamics study
Said A. H. Vuai, Isaac Onoka, Mtabazi G. Sahini, Hulda S. Swai & Daniel M. Shadrack
Pages: 1372-1380
Published online: 14 Sep 2021
AbstractforAbrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from Withania somnifera: a molecular dynamics study | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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