Molecular Simulation, Volume 42, Issue 13 (2016)

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Molecular Simulation, Volume 42, Issue 13 (2016)

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Free Energy Simulations

Guest Editorial

Editorial
Guest Editorial
Jerome Delhommelle
Page: 1043
Published online: 05 Jul 2016
CitationforGuest Editorial | Full Text | PDF (97.5 KB)
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Preface

Introduction
Preface
Martin Karplus
Pages: 1044-1045
Published online: 05 Jul 2016
CitationforPreface | Full Text | References | PDF (153.5 KB)
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Articles

Article
Unconstrained enhanced sampling for free energy calculations of biomolecules: a review
Yinglong Miao & J. Andrew McCammon
Pages: 1046-1055
Published online: 05 Jul 2016
AbstractforUnconstrained enhanced sampling for free energy calculations of biomolecules: a review | Full Text | References | PDF (1.4 MB)
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Article
QM/MM free energy simulations: recent progress and challenges
Xiya Lu, Dong Fang, Shingo Ito, Yuko Okamoto, Victor Ovchinnikov & Qiang Cui
Pages: 1056-1078
Published online: 05 Jul 2016
AbstractforQM/MM free energy simulations: recent progress and challenges | Full Text | References | PDF (3 MB)
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Article
Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace
Cheng Zhang, Chun-Liang Lai & B. Montgomery Pettitt
Pages: 1079-1089
Published online: 05 Jul 2016
AbstractforAccelerating the weighted histogram analysis method by direct inversion in the iterative subspace | Full Text | References | PDF (2 MB)
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Article
Concepts and protocols for electrostatic free energies
Thomas Simonson & Benoît Roux
Pages: 1090-1101
Published online: 05 Jul 2016
AbstractforConcepts and protocols for electrostatic free energies | Full Text | References | PDF (1.4 MB)
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Article
Models for recovering the energy landscape of conformational transitions from single-molecule pulling experiments
Gaurav Arya
Pages: 1102-1115
Published online: 05 Jul 2016
AbstractforModels for recovering the energy landscape of conformational transitions from single-molecule pulling experiments | Full Text | References | PDF (1.7 MB)
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Article
Rare events out of equilibrium: mobility through the liquid–liquid interface
Stephen R. Williams
Pages: 1116-1124
Published online: 05 Jul 2016
AbstractforRare events out of equilibrium: mobility through the liquid–liquid interface | Full Text | References | PDF (1,015.9 KB)
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Article
Free energy of formation of clusters of sulphuric acid and water molecules determined by guided disassembly
Jamie Y. Parkinson, Gabriel V. Lau & Ian J. Ford
Pages: 1125-1134
Published online: 05 Jul 2016
AbstractforFree energy of formation of clusters of sulphuric acid and water molecules determined by guided disassembly | Full Text | References | PDF (1.5 MB)
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Article
t-mixing: from fluctuation relations to response and irreversibility in MD
L. Rondoni & A. Verderosa
Pages: 1135-1148
Published online: 05 Jul 2016
Abstractfort-mixing: from fluctuation relations to response and irreversibility in MD | Full Text | References | PDF (1.3 MB)
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Article
The free energy of a liquid when viewed as a population of overlapping clusters
Pierre Ronceray & Peter Harrowell
Pages: 1149-1156
Published online: 05 Jul 2016
AbstractforThe free energy of a liquid when viewed as a population of overlapping clusters | Full Text | References | PDF (7 MB)
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