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WIREs Comput Mol Sci

Molecular Dynamics and Monte-Carlo Methods

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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
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