Coarse‐grained models of protein folding as detailed tools to connect with experiments
Overview
Athi N. Naganathan
Published Online: Nov 29 2012
DOI:10.1002/wcms.1133
Early View(Articles for upcoming issues)
Spin‐forbidden reactions: computational insight into mechanisms and kinetics
Advanced Review
Jeremy N. Harvey
Published Online: Jun 06 2013
DOI:10.1002/wcms.1154
Frontiers in free‐energy calculations of biological systems
Advanced Review
Christophe Chipot
Published Online: Jun 06 2013
DOI:10.1002/wcms.1157
Chemoinformatics applications of cluster analysis
Advanced Review
John David MacCuish, Norah Elizabeth MacCuish
Published Online: May 20 2013
DOI:10.1002/wcms.1152
Coarse‐grained methods for polymeric materials: enthalpy‐ and entropy‐driven models
Overview
Paola Carbone, Carlos Avendaño
Published Online: May 10 2013
DOI:10.1002/wcms.1149
In silico applications of bioisosterism in contemporary medicinal chemistry practice
Advanced Review
George Papadatos, Nathan Brown
Published Online: May 10 2013
DOI:10.1002/wcms.1148
Molecular interaction fields in drug discovery: recent advances and future perspectives
Advanced Review
Anna Artese, Simon Cross, Giosuè Costa, Simona Distinto, Lucia Parrotta, Stefano Alcaro, Francesco Ortuso, Gabriele Cruciani
Published Online: May 03 2013
DOI:10.1002/wcms.1150
The description of electronic processes inside proteins from C ar– P arrinello molecular dynamics: chemical transformations
Overview
Carme Rovira
Published Online: May 03 2013
DOI:10.1002/wcms.1153
Elementary electron transfer reactions: from basic concepts to recent computational advances
Overview
Raffaele Borrelli, Andrea Peluso
Published Online: Mar 18 2013
DOI:10.1002/wcms.1147
Automatic reaction mapping and reaction center detection
Advanced Review
William Lingran Chen, David Z. Chen, Keith T. Taylor
Published Online: Mar 06 2013
DOI:10.1002/wcms.1140
Tautomerism in nucleic acid bases and base pairs: a brief overview
Advanced Review: Advanced Review
Manoj K. Shukla, Jerzy Leszczynski
Published Online: Feb 22 2013
DOI:10.1002/wcms.1145
Theoretical models of DNA flexibility
Overview
Tomáš Dršata, Filip Lankaš
Published Online: Feb 14 2013
DOI:10.1002/wcms.1144
High‐throughput molecular dynamics simulations: toward a dynamic view of macromolecular structure
Overview
Adam Hospital, Josep Ll Gelpi
Published Online: Feb 07 2013
DOI:10.1002/wcms.1142
Atomistic simulations of nucleosomes
Overview
Mithun Biswas, Jörg Langowski, Thomas C. Bishop
Published Online: Jan 31 2013
DOI:10.1002/wcms.1139
Linear‐scaling self‐consistent field methods for large molecules
Advanced Review
Jörg Kussmann, Matthias Beer, Christian Ochsenfeld
Published Online: Jan 16 2013
DOI:10.1002/wcms.1138
Understanding palladium complexes structures and reactivities: beyond classical point of view
Overview
Etienne Derat, Giovanni Maestri
Published Online: Jan 10 2013
DOI:10.1002/wcms.1137
Intermediate neglect of differential overlap for spectroscopy
Advanced Review
Alexander A. Voityuk
Published Online: Jan 09 2013
DOI:10.1002/wcms.1141
From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach
Advanced Review
Dieter Cremer
Published Online: Jan 09 2013
DOI:10.1002/wcms.1131
Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance
Advanced Review
Jeremy G. Frey, Colin L. Bird
Published Online: Jan 08 2013
DOI:10.1002/wcms.1127
Density functional theory in materials science
Overview
Jörg Neugebauer, Tilmann Hickel
Published Online: Jan 08 2013
DOI:10.1002/wcms.1125
Understanding the dynamics behind photoisomerization of light‐driven molecular rotary motors
Overview
Michael Filatov
Published Online: Dec 19 2012
DOI:10.1002/wcms.1135
Proteins in the gas phase
Advanced Review
Tim Meyer, Valérie Gabelica, Helmut Grubmüller, Modesto Orozco
Published Online: Nov 29 2012
DOI:10.1002/wcms.1130
Druggability predictions: methods, limitations, and applications
Overview
Xavier Barril
Published Online: Nov 29 2012
DOI:10.1002/wcms.1134
Generation of three‐dimensional pharmacophore models
Advanced Review
John H. Van Drie
Published Online: Nov 29 2012
DOI:10.1002/wcms.1129