Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 9.041

Molecular Dynamics and Monte-Carlo Methods

Multiresolution calculation of ionic liquids

Overview
Barbara Kirchner, Oldamur Hollóczki, José Nuno Canongia Lopes, Agílio A. H. Pádua
Published Online: Dec 05 2014
DOI:10.1002/wcms.1212

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
Molecular dynamics out of equilibrium: mechanics and measurables

Advanced Review
Rigoberto Hernandez, Alexander V. Popov
Published Online: Jul 15 2014
DOI:10.1002/wcms.1190

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
Insights into the binding of intrinsically disordered proteins from molecular dynamics simulation

Advanced Review
Christopher M. Baker, Robert B. Best
Published Online: Aug 27 2013
DOI:10.1002/wcms.1167

Abstract Full article on Wiley Online Library:   HTML | PDF
The power of coarse graining in biomolecular simulations

Advanced Review
Helgi I. Ingólfsson, Cesar A. Lopez, Jaakko J. Uusitalo, Djurre H. de Jong, Srinivasa M. Gopal, Xavier Periole, Siewert J. Marrink
Published Online: Aug 27 2013
DOI:10.1002/wcms.1169

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic simulations of nucleosomes

Overview
Mithun Biswas, Jörg Langowski, Thomas C. Bishop
Published Online: Jan 31 2013
DOI:10.1002/wcms.1139

Abstract Full article on Wiley Online Library:   HTML | PDF
Predictions of protein–RNA interactions

Advanced Review
Davide Cirillo, Federico Agostini, Gian Gaetano Tartaglia
Published Online: Sep 25 2012
DOI:10.1002/wcms.1119

Abstract Full article on Wiley Online Library:   HTML | PDF
Resonance energy flow dynamics of coherently delocalized excitons in biological and macromolecular systems: Recent theoretical advances and open issues

Advanced Review
Seogjoo Jang, Yuan‐Chung Cheng
Published Online: Aug 08 2012
DOI:10.1002/wcms.1111

Abstract Full article on Wiley Online Library:   HTML | PDF
Synergistic use of NMR and MD simulations to study the structural heterogeneity of proteins

Overview
Santiago Esteban‐Martín, Robert Bryn Fenwick, Xavier Salvatella
Published Online: Apr 18 2012
DOI:10.1002/wcms.1093

Abstract Full article on Wiley Online Library:   HTML | PDF
Optimization of protein models

Advanced Review
Dominik Gront, Sebastian Kmiecik, Maciej Blaszczyk, Dariusz Ekonomiuk, Andrzej Koliński
Published Online: Mar 29 2012
DOI:10.1002/wcms.1090

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron transfer in DNA

Advanced Review
Khatcharin Siriwong, Alexander A. Voityuk
Published Online: Mar 29 2012
DOI:10.1002/wcms.1102

Abstract Full article on Wiley Online Library:   HTML | PDF
New advances in metadynamics

Overview
Ludovico Sutto, Simone Marsili, Francesco Luigi Gervasio
Published Online: Mar 29 2012
DOI:10.1002/wcms.1103

Abstract Full article on Wiley Online Library:   HTML | PDF
Essential dynamics: foundation and applications

Overview
Isabella Daidone, Andrea Amadei
Published Online: Feb 29 2012
DOI:10.1002/wcms.1099

Abstract Full article on Wiley Online Library:   HTML | PDF
Next challenges in protein–protein docking: from proteome to interactome and beyond

Overview
Adrien S.J. Melquiond, Ezgi Karaca, Panagiotis L. Kastritis, Alexandre M.J.J. Bonvin
Published Online: Sep 28 2011
DOI:10.1002/wcms.91

Abstract Full article on Wiley Online Library:   HTML | PDF
Umbrella sampling

Advanced Review
Johannes Kästner
Published Online: May 26 2011
DOI:10.1002/wcms.66

Abstract Full article on Wiley Online Library:   HTML | PDF
Proline‐derived organocatalysis and synergism between theory and experiments

Overview
Raghavan B. Sunoj
Published Online: Apr 15 2011
DOI:10.1002/wcms.37

Abstract Full article on Wiley Online Library:   HTML | PDF
Cooperative dynamics of proteins unraveled by network models

Overview
Eran Eyal, Anindita Dutta, Ivet Bahar
Published Online: Apr 11 2011
DOI:10.1002/wcms.44

Abstract Full article on Wiley Online Library:   HTML | PDF
Receptor flexibility in small‐molecule docking calculations

Advanced Review
Daria B. Kokh, Rebecca C. Wade, Wolfgang Wenzel
Published Online: Mar 17 2011
DOI:10.1002/wcms.29

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
Algorithm improvements for molecular dynamics simulations

Advanced Review
Per Larsson, Berk Hess, Erik Lindahl
Published Online: Jan 21 2011
DOI:10.1002/wcms.3

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

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts

Twitter: Wiley_Chemistry Follow us on Twitter

    Editor Highlight- new article in Encyclopedia of Analytical Chemistry: Atmospheric Pressure Mass Spectrometry Imaging http://t.co/ZdHwe6s4AQ