Molecular Simulation, Volume 49, Issue 4 (2023)

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Molecular Simulation, Volume 49, Issue 4 (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
Molecular interaction studies of thymol via molecular dynamic simulations and free energy calculations using multi-target approach against Aedes aegypti proteome to decipher its role as mosquito repellent
Anagha S. Setlur, Chandrashekar Karunakaran, Shruti Pandey, Manas Sarkar & Vidya Niranjan
Pages: 325-340
Published online: 23 Dec 2022
AbstractforMolecular interaction studies of thymol via molecular dynamic simulations and free energy calculations using multi-target approach against Aedes aegypti proteome to decipher its role as mosquito repellent | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Ab-initio and molecular dynamics simulation of a discotic liquid crystal in ionic solution
Sugriva Nath Tiwari, Madan Singh Chauhan, Abhishek Kumar & Dipendra Sharma
Pages: 341-350
Published online: 28 Dec 2022
AbstractforAb-initio and molecular dynamics simulation of a discotic liquid crystal in ionic solution | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Enhancing the mechanical properties of calcium silicate hydrate by engineering graphene oxide structures via molecular dynamics simulations
Shaoping Mao & Wenjuan Yao
Pages: 351-364
Published online: 29 Dec 2022
AbstractforEnhancing the mechanical properties of calcium silicate hydrate by engineering graphene oxide structures via molecular dynamics simulations | Full Text | References | PDF (5.7 MB) | EPUB
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Article
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach
Fatemeh Mollaamin & Majid Monajjemi
Pages: 365-376
Published online: 28 Dec 2022
AbstractforMolecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach | Full Text | References | PDF (2.9 MB) | EPUB
  • 171 Views
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Article
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate
Seshadev Barik & Soumya S. Sarangi
Pages: 377-385
Published online: 27 Dec 2022
AbstractforMolecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate | Full Text | References | PDF (2.2 MB) | EPUB
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Article
A computational investigation on the cyclohexylamine recognition using the pure and Cu-doped BN nanotube
Mustafa M. Kadhim, Taleeb Zedan Taban, Sallal A.H. Abdullaha, Ahmed Salah Al-Shati, Ahmed Mahdi Rheima & Safa K. Hachim
Pages: 386-392
Published online: 01 Feb 2023
AbstractforA computational investigation on the cyclohexylamine recognition using the pure and Cu-doped BN nanotube | Full Text | References | PDF (2 MB) | EPUB
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Article
Free energy calculations and solubility in water of organic molecules: a numerical relation through molecular dynamics
Carlos Ramírez García, Gloria Arlette Méndez-Maldonado, José Guillermo Méndez-Bermúdez & Edgar Núñez-Rojas
Pages: 393-402
Published online: 06 Jan 2023
AbstractforFree energy calculations and solubility in water of organic molecules: a numerical relation through molecular dynamics | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
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Article
Microsolvation of phenol in water: structures, hydration free energy and enthalpy
Alhadji Malloum & Jeanet Conradie
Pages: 403-414
Published online: 05 Jan 2023
AbstractforMicrosolvation of phenol in water: structures, hydration free energy and enthalpy | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 250 Views
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Article
Molecular dynamics investigation of the mechanical properties and fracture behaviour of hydroxyl-functionalised carbon and silicon carbide nanotubes-reinforced polymer nanocomposites
M. Eghbalian, R. Ansari & S. Haghighi
Pages: 415-426
Published online: 12 Jan 2023
AbstractforMolecular dynamics investigation of the mechanical properties and fracture behaviour of hydroxyl-functionalised carbon and silicon carbide nanotubes-reinforced polymer nanocomposites | Full Text | References | PDF (4.8 MB) | EPUB
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