Molecular Simulation, Volume 49, Issue 2 (2023)

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Molecular Simulation, Volume 49, Issue 2 (2023)

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Vol 50, 2024 Volume 49, 2023 Vol 48, 2022 Vol 47, 2021 Vol 46, 2020 Vol 45, 2019 Vol 44, 2018 Vol 43, 2017 Vol 42, 2016 Vol 41, 2015 Vol 40, 2014 Vol 39, 2013 Vol 38, 2012 Vol 37, 2011 Vol 36, 2010 Vol 35, 2009 Vol 34, 2008 Vol 33, 2007 Vol 32, 2006 Vol 31, 2005 Vol 30, 2004 Vol 29, 2003 Vol 28, 2002 Vol 27, 2001 Vol 26, 2001 Vol 25, 2000 Vol 24, 2000 Vol 23, 1999-2000 Vol 22, 1999 Vol 21, 1998-1999 Vol 20, 1997-1998 Vol 19, 1997 Vol 18, 1996-1997 Vol 17, 1996 Vol 16, 1996 Vol 15, 1995 Vol 14, 1994-1995 Vol 13, 1994 Vol 12, 1994 Vol 11, 1993 Vol 10, 1993 Vol 9, 1992-1993 Vol 8, 1991-1992 Vol 7, 1991 Vol 6, 1991 Vol 5, 1990-1991 Vol 4, 1989-1990 Vol 3, 1989 Vol 2, 1989 Vol 1, 1987-1988
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Research Articles

Article
Domain formation in model lipid–cholesterol liquid-crystalline aggregation
T. Paul & J. Saha
Pages: 153-163
Published online: 02 Nov 2022
AbstractforDomain formation in model lipid–cholesterol liquid-crystalline aggregation | Full Text | References | PDF (3.6 MB) | EPUB
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Article
The effect of genotype variation and M423 resistance mutations to the binding of phosphonomidate-based inhibitor IDX17119 with the thumb-II domain of Hepatitis C virus RdRp: an integrated molecular dynamics and binding free energy study
Saravanan Manjula, Chinnasamy Kalaiarasi, Ramakrishnan Jaganathan & Poomani Kumaradhas
Pages: 164-174
Published online: 27 Oct 2022
AbstractforThe effect of genotype variation and M423 resistance mutations to the binding of phosphonomidate-based inhibitor IDX17119 with the thumb-II domain of Hepatitis C virus RdRp: an integrated molecular dynamics and binding free energy study | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease
Kandhan Palanisamy, K. Rudharachari Maiyelvaganan, Shanmugasundaram Kamalakannan, Ramasamy Thilagavathi, Chelliah Selvam & Muthuramalingam Prakash
Pages: 175-185
Published online: 25 Oct 2022
AbstractforIn silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
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Article
Molecular dynamics simulation of synergistic effect between modified nanomontmorillonite and wax oil
Huijun Zhao, Jing Jia, Xiaofei Lv, Pengfei Yu & Xiang Ding
Pages: 186-196
Published online: 04 Nov 2022
AbstractforMolecular dynamics simulation of synergistic effect between modified nanomontmorillonite and wax oil | Full Text | References | PDF (3.8 MB) | EPUB
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Article
Modelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs
T. Ngake, M. Gulumian, S. Cronjé & R.A. Harris
Pages: 197-207
Published online: 07 Nov 2022
AbstractforModelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Investigation of the interfacial interaction of carbon nanomaterials with asphalt matrix: insights from molecular simulations
Caihua Yu & Qilin Yang
Pages: 208-222
Published online: 24 Nov 2022
AbstractforInvestigation of the interfacial interaction of carbon nanomaterials with asphalt matrix: insights from molecular simulations | Full Text | References | PDF (4.9 MB) | EPUB
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Research Article

Article
Ion exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations
Yufeng Huang & Zhijun Zhang
Pages: 223-232
Published online: 07 Dec 2022
AbstractforIon exchange selectivity (Mg2+, Ca2+ and K+) in hydrated Na-montmorillonite: insights from molecular dynamic simulations | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Research Articles

Article
Modelling of basic reversible molecular logic gates and molecular full adder using a molecular diode model
Saleh Safapour, Reza Sabbaghi-Nadooshan, Farhad Razaghian & Ali asghar Shokri
Pages: 233-244
Published online: 08 Dec 2022
AbstractforModelling of basic reversible molecular logic gates and molecular full adder using a molecular diode model | Full Text | References | PDF (3.8 MB) | EPUB
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