Molecular Simulation, Volume 47, Issue 5 (2021)

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Molecular Simulation, Volume 47, Issue 5 (2021)

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Free Energy Simulations III; Guest Editor: Jerome Delhommelle

Preface

Introduction
Preface
Martin Karplus
Page: 377
Published online: 13 Sep 2020
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Editorial

Editorial
Free Energy Simulations III
Jerome Delhommelle
Page: 378
Published online: 13 Jun 2021
CitationforFree Energy Simulations III | Full Text | PDF (177.4 KB) | EPUB
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Articles

Article
Identifying and estimating bias in overlap-sampling free-energy calculations
Andrew J. Schultz & David A. Kofke
Pages: 379-389
Published online: 05 May 2020
AbstractforIdentifying and estimating bias in overlap-sampling free-energy calculations | Full Text | References | PDF (3.7 MB) | EPUB
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Article
Avoiding non-equilibrium effects in adaptive biasing force calculations
Mengyao Miao, Haohao Fu, Hong Zhang, Xueguang Shao, Christophe Chipot & Wensheng Cai
Pages: 390-394
Published online: 04 Jun 2020
AbstractforAvoiding non-equilibrium effects in adaptive biasing force calculations | Full Text | References | PDF (1 MB) | EPUB
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Article
Flat-histogram extrapolation as a useful tool in the age of big data
Nathan A. Mahynski, Harold W. Hatch, Matthew Witman, David A. Sheen, Jeffrey R. Errington & Vincent K. Shen
Pages: 395-407
Published online: 13 Apr 2020
AbstractforFlat-histogram extrapolation as a useful tool in the age of big data | Full Text | References | PDF (3 MB) | EPUB
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Article
Adaptive steered molecular dynamics of biomolecules
Yi Zhuang, Hailey R. Bureau, Stephen Quirk & Rigoberto Hernandez
Pages: 408-419
Published online: 20 Aug 2020
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Article
Free energy profiles of adsorption of surfactant micelles at metal-water interfaces
Himanshu Singh & Sumit Sharma
Pages: 420-427
Published online: 21 Jun 2020
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Article
Multiscale computational prediction of β-sheet peptide self-assembly morphology
Li Deng & Yanting Wang
Pages: 428-438
Published online: 16 Mar 2020
AbstractforMultiscale computational prediction of β-sheet peptide self-assembly morphology | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Molecular dynamics free energy simulations of ATP:Mg2+ and ADP:Mg2+ using the polarisable force field AMOEBA
Brandon Walker, Zhifeng Jing & Pengyu Ren
Pages: 439-448
Published online: 14 Feb 2020
AbstractforMolecular dynamics free energy simulations of ATP:Mg2+ and ADP:Mg2+ using the polarisable force field AMOEBA | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
On the distance between A and B in molecular configuration space
Sun-Ting Tsai & Pratyush Tiwary
Pages: 449-456
Published online: 29 Apr 2020
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