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WIREs Comput Mol Sci
Impact Factor: 25.113

Molecular Modeling

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3D modeling of chromatin structure: is there a way to integrate and reconcile single cell and population experimental data?

Advanced Review
François Le Dily, François Serra, Marc A. Marti‐Renom
Published Online: Apr 10 2017
DOI:10.1002/wcms.1308

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational protein structure refinement: almost there, yet still so far to go

Advanced Review
Michael Feig
Published Online: Mar 28 2017
DOI:10.1002/wcms.1307

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments of first‐principles force fields

Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282

Abstract Full article on Wiley Online Library:   HTML | PDF
The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling

Advanced Review
Chun‐Ran Chang, Zheng‐Qing Huang, Jun Li
Published Online: Jun 24 2016
DOI:10.1002/wcms.1272

Abstract Full article on Wiley Online Library:   HTML | PDF
ChemShell—a modular software package for QM/MM simulations

Software Focus
Sebastian Metz, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal, Paul Sherwood
Published Online: Jul 19 2013
DOI:10.1002/wcms.1163

Abstract Full article on Wiley Online Library:   HTML | PDF
An overview of the Amber biomolecular simulation package

Overview
Romelia Salomon‐Ferrer, David A. Case, Ross C. Walker
Published Online: Sep 25 2012
DOI:10.1002/wcms.1121

Abstract Full article on Wiley Online Library:   HTML | PDF
GROMACS—the road ahead

Software Focus
Berk Hess, David van der Spoel
Published Online: Apr 25 2011
DOI:10.1002/wcms.50

Abstract Full article on Wiley Online Library:   HTML | PDF
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