Molecular Simulation, Volume 43, Issue 7 (2017)

Browse this journal
Sample our Mathematics & Statistics journals, sign in here to start your FREE access for 14 days

Molecular Simulation, Volume 43, Issue 7 (2017)

See all volumes and issues
Vol 50, 2024 Vol 49, 2023 Vol 48, 2022 Vol 47, 2021 Vol 46, 2020 Vol 45, 2019 Vol 44, 2018 Volume 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
Download citations Download PDFs Download issue

Advances in Molecular Simulation, 2016

Advances in Molecular Simulation, 2016

Editorial
Preface
Nick Quirke & Chang Jiang (Professor)
Page: 479
Published online: 02 Mar 2017
CitationforPreface | Full Text | PDF (98.2 KB)
  • 337 Views
  • 0 CrossRef citations
  • 0Altmetric
Free Access
Article
Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity
Faez Iqbal Khan, Krishna Bisetty, Ke-Ren Gu, Suren Singh, Kugen Permaul, Md. Imtaiyaz Hassan & Dong-Qing Wei
Pages: 480-490
Published online: 22 Sep 2016
AbstractforMolecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity | Full Text | References | PDF (3 MB)
  • 276 Views
  • 7 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants
Rongliang Wu, Xinlong Qiu, Yiqin Shi & Manli Deng
Pages: 491-501
Published online: 29 Nov 2016
AbstractforMolecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants | Full Text | References | PDF (1.5 MB)
  • 520 Views
  • 44 CrossRef citations
  • 0Altmetric
Article
Hydrophilicity effect on CO2/CH4 separation using carbon nanotube membranes: insights from molecular simulation
Wei Cao, Linghong Lu, Musen Zhou, Garrett M. Tow, Liangliang Huang, Tingting Yang & Xiaohua Lu
Pages: 502-509
Published online: 23 Jan 2017
AbstractforHydrophilicity effect on CO2/CH4 separation using carbon nanotube membranes: insights from molecular simulation | Full Text | References | PDF (1.6 MB) | Supplemental
  • 353 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations
Liang Wu, Long Chen & Huai Sun
Pages: 510-518
Published online: 23 Jan 2017
AbstractforOn accuracy of predicting densities and solubility parameters of polymers using atomistic simulations | Full Text | References | PDF (1 MB)
  • 659 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
Computer simulation of conductive linear sulfur chains confined in carbon nanotubes
Cody K. Addington, J. Matthew Mansell & Keith E. Gubbins
Pages: 519-525
Published online: 23 Jan 2017
AbstractforComputer simulation of conductive linear sulfur chains confined in carbon nanotubes | Full Text | References | PDF (1.2 MB)
  • 286 Views
  • 14 CrossRef citations
  • 0Altmetric
Article
Blocking effect of benzene-like fluid transport in nanoscale block-pores
Yaofeng Hu, Xiaochen Yu, Jiabo Tao, Yu Liu, Shuangliang Zhao & Honglai Liu
Pages: 526-533
Published online: 23 Jan 2017
AbstractforBlocking effect of benzene-like fluid transport in nanoscale block-pores | Full Text | References | PDF (1.5 MB)
  • 137 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Exploration of potential RSK2 inhibitors by pharmacophore modelling, structure-based 3D-QSAR, molecular docking study and molecular dynamics simulation
Xiaohong Zhu, Lu Zhou, Liangliang Zhong, Duoqian Dai, Meiyuan Hong, Rong You & Taijin Wang
Pages: 534-547
Published online: 20 Feb 2017
AbstractforExploration of potential RSK2 inhibitors by pharmacophore modelling, structure-based 3D-QSAR, molecular docking study and molecular dynamics simulation | Full Text | References | PDF (2.8 MB) | Supplemental
  • 401 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Impact of high-pressure processing on diffusion in polyethylene based on molecular dynamics simulation
Wan-qiu Lu, Li-xin Lu, Ya-li Tang, Long Yuan & Liao Pan
Pages: 548-557
Published online: 31 Jan 2017
AbstractforImpact of high-pressure processing on diffusion in polyethylene based on molecular dynamics simulation | Full Text | References | PDF (4.7 MB)
  • 279 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Energy gaps of graphene clusters: the first-principles calculations based on high-throughput screening
Liang Qu, Zhaoqing Liu & Xiaobao Yang
Pages: 558-562
Published online: 31 Jan 2017
AbstractforEnergy gaps of graphene clusters: the first-principles calculations based on high-throughput screening | Full Text | References | PDF (1.3 MB)
  • 139 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Reactivity of 5-carboxycytosine toward addition and hydrogen abstraction by ·OH in acetonitrile: a computational study
Lingxia Jin, Mengdan Lv, Yawen Wei, Jiufu Lu & Suotian Min
Pages: 563-567
Published online: 02 Mar 2017
AbstractforReactivity of 5-carboxycytosine toward addition and hydrogen abstraction by ·OH in acetonitrile: a computational study | Full Text | References | PDF (1.9 MB) | Supplemental
  • 56 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Assessment of dispersion correction methods within density functional theory for energetic materials
Jun-Yu Fan, Zhao-Yang Zheng, Yan Su & Ji-Jun Zhao
Pages: 568-574
Published online: 23 Feb 2017
AbstractforAssessment of dispersion correction methods within density functional theory for energetic materials | Full Text | References | PDF (1.2 MB)
  • 446 Views
  • 25 CrossRef citations
  • 0Altmetric

Explore articles