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WIREs Comput Mol Sci
Impact Factor: 11.885

Computational Biochemistry and Biophysics

GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

Software Focus
Jaewoon Jung, Takaharu Mori, Chigusa Kobayashi, Yasuhiro Matsunaga, Takao Yoda, Michael Feig, Yuji Sugita
Published Online: May 07 2015
DOI:10.1002/wcms.1220

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational estimation of pK a values

Overview
Paul G. Seybold, George C. Shields
Published Online: Mar 24 2015
DOI:10.1002/wcms.1218

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploiting the potential energy landscape to sample free energy

Overview
Andrew J. Ballard, Stefano Martiniani, Jacob D. Stevenson, Sandeep Somani, David J. Wales
Published Online: Mar 20 2015
DOI:10.1002/wcms.1217

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarizable force fields for molecular dynamics simulations of biomolecules

Overview
Christopher M. Baker
Published Online: Jan 26 2015
DOI:10.1002/wcms.1215

Abstract Full article on Wiley Online Library:   HTML | PDF
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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