Molecular Simulation, Volume 47, Issue 12 (2021)

Browse this journal
Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days

Molecular Simulation, Volume 47, Issue 12 (2021)

See all volumes and issues
Vol 50, 2024 Vol 49, 2023 Vol 48, 2022 Volume 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
Download citations Download PDFs Download issue

Articles

Article
Study of the prostate-specific antigen–aptamer stability in the PSA–aptamer-single wall carbon nanotube assembly by docking and molecular dynamics simulation
Shabnam Sadat Shahbazi Toloun & Leila Pishkar
Pages: 951-959
Published online: 06 Jun 2021
AbstractforStudy of the prostate-specific antigen–aptamer stability in the PSA–aptamer-single wall carbon nanotube assembly by docking and molecular dynamics simulation | Full Text | References | PDF (2.8 MB) | EPUB
  • 307 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
The collapse of polyelectrolyte brushes made of 4-arm stars mediated by trivalent salt counterions
Lijuan Wang, Shaoyun Wang & Chaohui Tong
Pages: 960-972
Published online: 08 Jun 2021
AbstractforThe collapse of polyelectrolyte brushes made of 4-arm stars mediated by trivalent salt counterions | Full Text | References | PDF (4.1 MB) | EPUB | Supplemental
  • 112 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Two-dimensional core-softened model with water like properties: solvation of non-polar solute
Nina Podjed & Tomaz Urbic
Pages: 973-981
Published online: 02 Jun 2021
AbstractforTwo-dimensional core-softened model with water like properties: solvation of non-polar solute | Full Text | References | PDF (1.3 MB) | EPUB
  • 622 Views
  • 0 CrossRef citations
  • 0Altmetric
Open Access
Article
Interatomic potential for metal diborides
V. E. Zalizniak, O. A. Zolotov & K. A. Sidorov
Pages: 982-987
Published online: 06 Jun 2021
AbstractforInteratomic potential for metal diborides | Full Text | References | PDF (1,008.1 KB) | EPUB | Supplemental
  • 186 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation
Arwansyah Arwansyah, Abdur Rahman Arif, Gita Syahputra, Sukarti Sukarti & Isman Kurniawan
Pages: 988-1001
Published online: 07 Jun 2021
AbstractforTheoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation | Full Text | References | PDF (3.1 MB) | EPUB
  • 279 Views
  • 7 CrossRef citations
  • 0Altmetric
Article
Investigation of the thermal conductivity of tetrabenzo[8]circulene (TB8C) by molecular dynamics simulation
Flávio Silva Dias & Wagner Souza Machado
Pages: 1002-1009
Published online: 21 Jun 2021
AbstractforInvestigation of the thermal conductivity of tetrabenzo[8]circulene (TB8C) by molecular dynamics simulation | Full Text | References | PDF (1.7 MB) | EPUB
  • 129 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Effects of tool rake angle and workpiece surface roughness on nanocutting of cu investigated using Multiscale simulation
Cheng-Da Wu, Te-Hua Fang & Yu-Cheng Wei
Pages: 1010-1016
Published online: 15 Jun 2021
AbstractforEffects of tool rake angle and workpiece surface roughness on nanocutting of cu investigated using Multiscale simulation | Full Text | References | PDF (2.9 MB) | EPUB
  • 159 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Effect of vacancy defects on the thermal transport of β-Ga2O3
Joydeep Munshi, Ankit Roy, Shane Hansen, Chinedu E. Ekuma & Ganesh Balasubramanian
Pages: 1017-1021
Published online: 21 Jun 2021
AbstractforEffect of vacancy defects on the thermal transport of β-Ga2O3 | Full Text | References | PDF (953.5 KB) | EPUB
  • 584 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation of human urea transporter B
Ming Han & Liao Y. Chen
Pages: 1022-1028
Published online: 15 Jun 2021
AbstractforMolecular dynamics simulation of human urea transporter B | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 205 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface
Bingxin Liu, Min Dai, Imran Ali, Shuai Li, Lin Sun, Changsheng Peng & Iffat Naz
Pages: 1029-1036
Published online: 27 Jun 2021
AbstractforMolecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface | Full Text | References | PDF (2.8 MB) | EPUB
  • 218 Views
  • 3 CrossRef citations
  • 0Altmetric

Explore articles