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WIREs Comput Mol Sci
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Molecular Modeling

Recent advances in dynamic docking for drug discovery

Opinion
Marco De Vivo, Andrea Cavalli
Published Online: Jun 13 2017
DOI:10.1002/wcms.1320

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in the prediction of non‐ CYP450 ‐mediated drug metabolism

Advanced Review
Vaibhav A. Dixit, L. Arun Lal, Simran R. Agrawal
Published Online: Jun 02 2017
DOI:10.1002/wcms.1323

Abstract Full article on Wiley Online Library:   HTML | PDF
Rigidity theory for biomolecules: concepts, software, and applications

Advanced Review
Susanne M.A. Hermans, Christopher Pfleger, Christina Nutschel, Christian A. Hanke, Holger Gohlke
Published Online: Apr 27 2017
DOI:10.1002/wcms.1311

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

Abstract Full article on Wiley Online Library:   HTML | PDF
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
C hem S hell—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
David van der Spoel, Berk Hess
Published Online: Apr 25 2011
DOI:10.1002/wcms.50

Abstract Full article on Wiley Online Library:   HTML | PDF

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