Molecular Simulation, Volume 44, Issue 13-14 (2018)

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

Molecular Simulation, Volume 44, Issue 13-14 (2018)

See all volumes and issues
Vol 50, 2024 Vol 49, 2023 Vol 48, 2022 Vol 47, 2021 Vol 46, 2020 Vol 45, 2019 Volume 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

Free Energy Simulations II

Preface

Introduction
Preface
Martin Karplus
Page: 1031
Published online: 10 Jul 2018
CitationforPreface | Full Text | References | PDF (135.1 KB)
  • 474 Views
  • 0 CrossRef citations
  • 0Altmetric
Free Access

Editorial

Editorial
Editorial
Jerome Delhommelle
Page: 1032
Published online: 10 Jul 2018
CitationforEditorial | Full Text | PDF (176.3 KB)
  • 323 Views
  • 1 CrossRef citations
  • 0Altmetric
Free Access

Articles

Article
Role of a reaction coordinate in free energy calculations
Styliani Consta, Anatoly Malevanets, Myong In Oh & Mahmoud Sharawy
Pages: 1033-1043
Published online: 14 Mar 2018
AbstractforRole of a reaction coordinate in free energy calculations | Full Text | References | PDF (1.8 MB)
  • 220 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Free energy simulations for protein ligand binding and stability
Krystel El Hage, Padmabati Mondal & Markus Meuwly
Pages: 1044-1061
Published online: 16 Jan 2018
AbstractforFree energy simulations for protein ligand binding and stability | Full Text | References | PDF (2.8 MB)
  • 848 Views
  • 13 CrossRef citations
  • 0Altmetric
Article
On the convergence of multi-scale free energy simulations
Gerhard König, Bernard R. Brooks, Walter Thiel & Darrin M. York
Pages: 1062-1081
Published online: 30 May 2018
AbstractforOn the convergence of multi-scale free energy simulations | Full Text | References | PDF (2.9 MB)
  • 2962 Views
  • 39 CrossRef citations
  • 0Altmetric
Open Access
Article
Calculation of conformational free energies by confinement simulations in explicit water with implicit desolvation
François Villemot, Alfredo Peguero-Tejada & Arjan van der Vaart
Pages: 1082-1089
Published online: 02 Nov 2017
AbstractforCalculation of conformational free energies by confinement simulations in explicit water with implicit desolvation | Full Text | References | PDF (885.1 KB)
  • 193 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Nonlinear machine learning in simulations of soft and biological materials
J. Wang & A. L. Ferguson
Pages: 1090-1107
Published online: 21 Nov 2017
AbstractforNonlinear machine learning in simulations of soft and biological materials | Full Text | References | PDF (3.5 MB)
  • 827 Views
  • 22 CrossRef citations
  • 0Altmetric
Article
Computing free energies using nested sampling-based approaches
Blake A. Wilson, Amir T. Nasrabadi, Lev D. Gelb & Steven O. Nielsen
Pages: 1108-1123
Published online: 21 Dec 2017
AbstractforComputing free energies using nested sampling-based approaches | Full Text | References | PDF (2.2 MB)
  • 384 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Sparse sampling of water density fluctuations near liquid-vapor coexistence
Erte Xi, Sean M. Marks, Suruchi Fialoke & Amish J. Patel
Pages: 1124-1135
Published online: 21 Apr 2018
AbstractforSparse sampling of water density fluctuations near liquid-vapor coexistence | Full Text | References | PDF (2 MB) | Supplemental
  • 607 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes
Jordi Martí
Pages: 1136-1146
Published online: 23 Oct 2017
AbstractforFree-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes | Full Text | References | PDF (3.3 MB)
  • 185 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Simulating the free energy of passive membrane permeation for small molecules
Brent L. Lee & Krzysztof Kuczera
Pages: 1147-1157
Published online: 29 Nov 2017
AbstractforSimulating the free energy of passive membrane permeation for small molecules | Full Text | References | PDF (1.6 MB)
  • 303 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
QM/MM free energy simulations of the reaction catalysed by (4S)-limonene synthase involving linalyl diphosphate (LPP) substrate
Jianzhuang Yao, Feng Chen & Hong Guo
Pages: 1158-1167
Published online: 08 Mar 2018
AbstractforQM/MM free energy simulations of the reaction catalysed by (4S)-limonene synthase involving linalyl diphosphate (LPP) substrate | Full Text | References | PDF (1.4 MB) | Supplemental
  • 271 Views
  • 9 CrossRef citations
  • 0Altmetric

Explore articles