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WIREs Comput Mol Sci
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Computational Biochemistry and Biophysics

Structural modeling from electron microscopy data

Advanced Review
José Ramón López‐Blanco, Pablo Chacón
Published Online: Sep 15 2014
DOI:10.1002/wcms.1199

Abstract Full article on Wiley Online Library:   HTML | PDF
Software for predicting the 3D structure of RNA molecules

Software Focus
David Dufour, Marc A. Marti‐Renom
Published Online: Sep 09 2014
DOI:10.1002/wcms.1198

Abstract Full article on Wiley Online Library:   HTML | PDF
Reversing cancer multidrug resistance: insights into the efflux by ABC transports from in silico studies

Advanced Review
Ricardo J. Ferreira, Maria‐José U. Ferreira, Daniel J. V. A. dos Santos
Published Online: Aug 18 2014
DOI:10.1002/wcms.1196

Abstract Full article on Wiley Online Library:   HTML | PDF
Direct methods for computing single‐molecule entropies from molecular simulations

Advanced Review
Dimas Suárez, Natalia Díaz
Published Online: Jul 25 2014
DOI:10.1002/wcms.1195

Abstract Full article on Wiley Online Library:   HTML | PDF
The many faces of halogen bonding: a review of theoretical models and methods

Advanced Review
Lando P. Wolters, Patric Schyman, Mariela J. Pavan, William L. Jorgensen, F. Matthias Bickelhaupt, Sebastian Kozuch
Published Online: Jun 09 2014
DOI:10.1002/wcms.1189

Abstract Full article on Wiley Online Library:   HTML | PDF
Predicting enzymatic reactivity: from theory to design

Advanced Review
Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner
Published Online: Oct 08 2013
DOI:10.1002/wcms.1173

Abstract Full article on Wiley Online Library:   HTML | PDF
Tautomerism in nucleic acid bases and base pairs: a brief overview

Advanced Review
Manoj K. Shukla, Jerzy Leszczynski
Published Online: Feb 22 2013
DOI:10.1002/wcms.1145

Abstract Full article on Wiley Online Library:   HTML | PDF
Prediction of protein binding sites and hot spots

Advanced Review
Juan Fernández‐Recio
Published Online: May 03 2011
DOI:10.1002/wcms.45

Abstract Full article on Wiley Online Library:   HTML | PDF
The atomistic simulation of DNA

Overview
Charles A. Laughton, Sarah A. Harris
Published Online: Apr 19 2011
DOI:10.1002/wcms.46

Abstract Full article on Wiley Online Library:   HTML | PDF
Outstanding challenges in protein–ligand docking and structure‐based virtual screening

Advanced Review
Bohdan Waszkowycz, David E. Clark, Emanuela Gancia
Published Online: Mar 16 2011
DOI:10.1002/wcms.18

Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemical cluster approach for modeling enzyme reactions

Overview
Per E.M. Siegbahn, Fahmi Himo
Published Online: Mar 10 2011
DOI:10.1002/wcms.13

Abstract Full article on Wiley Online Library:   HTML | PDF
Low‐resolution structural approaches to study biomolecular assemblies

Overview
Pau Bernadó
Published Online: Feb 18 2011
DOI:10.1002/wcms.15

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarization effects in molecular interactions

Overview
F. Javier Luque, François Dehez, Christophe Chipot, Modesto Orozco
Published Online: Feb 03 2011
DOI:10.1002/wcms.32

Abstract Full article on Wiley Online Library:   HTML | PDF
Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins

Advanced Review
Frank H. Wallrapp, Victor Guallar
Published Online: Feb 01 2011
DOI:10.1002/wcms.27

Abstract Full article on Wiley Online Library:   HTML | PDF
Discrete molecular dynamics

Overview
Elizabeth A. Proctor, Feng Ding, Nikolay V. Dokholyan
Published Online: Jan 21 2011
DOI:10.1002/wcms.4

Abstract Full article on Wiley Online Library:   HTML | PDF
Noncovalent interactions in biochemistry

Overview
Kevin E. Riley, Pavel Hobza
Published Online: Jan 21 2011
DOI:10.1002/wcms.8

Abstract Full article on Wiley Online Library:   HTML | PDF

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