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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 1 Issue 5 (September/October 2011)
Page 649 - 867
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Overviews

Algorithms for chemoinformatics
Nathan Brown
Published Online: Apr 14 2011
DOI: 10.1002/wcms.42
Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles prediction of acidities in the gas and solution phase
Junming Ho, Michelle L. Coote
Published Online: Mar 30 2011
DOI: 10.1002/wcms.43
Abstract Full article on Wiley Online Library:   HTML | PDF
Polarization effects in molecular interactions
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

Advanced Reviews

G n theory
Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari
Published Online: Jun 20 2011
DOI: 10.1002/wcms.59
Abstract Full article on Wiley Online Library:   HTML | PDF
Selected features of the polarizable continuum model for the representation of solvation
Jacopo Tomasi
Published Online: Jun 03 2011
DOI: 10.1002/wcms.54
Abstract Full article on Wiley Online Library:   HTML | PDF
Geometry optimization
H. Bernhard Schlegel
Published Online: May 04 2011
DOI: 10.1002/wcms.34
Abstract Full article on Wiley Online Library:   HTML | PDF
Prediction of protein binding sites and hot spots
Juan Fernández‐Recio
Published Online: May 03 2011
DOI: 10.1002/wcms.45
Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding drug‐likeness
Oleg Ursu, Anwar Rayan, Amiram Goldblum, Tudor I. Oprea
Published Online: Apr 28 2011
DOI: 10.1002/wcms.52
Abstract Full article on Wiley Online Library:   HTML | PDF
The COSMO and COSMO‐RS solvation models
Andreas Klamt
Published Online: Apr 28 2011
DOI: 10.1002/wcms.56
Abstract Full article on Wiley Online Library:   HTML | PDF
Enabling future drug discovery by de novo design
Markus Hartenfeller, Gisbert Schneider
Published Online: Apr 25 2011
DOI: 10.1002/wcms.49
Abstract Full article on Wiley Online Library:   HTML | PDF
Chemical patent information systems
Geoffrey M. Downs, John M. Barnard
Published Online: Apr 14 2011
DOI: 10.1002/wcms.41
Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrocarbon σ‐radical cations
Tatyana E. Shubina, Andrey A. Fokin
Published Online: Mar 10 2011
DOI: 10.1002/wcms.24
Abstract Full article on Wiley Online Library:   HTML | PDF
Metadynamics
Alessandro Barducci, Massimiliano Bonomi, Michele Parrinello
Published Online: Feb 18 2011
DOI: 10.1002/wcms.31
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Article

The evolution of the RCSB Protein Data Bank website
Philip E. Bourne, Bojan Beran, Chunxiao Bi, Wolfgang F. Bluhm, Dimitris Dimitropoulos, Zukang Feng, David S. Goodsell, Andreas Prlić, Gregory B. Quinn, Peter W. Rose, John Westbrook, Benjamin Yukich, Jasmine Young, Christine Zardecki, Helen M. Berman
Published Online: May 20 2011
DOI: 10.1002/wcms.57
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

GROMACS—the road ahead
David van der Spoel, Berk Hess
Published Online: Apr 25 2011
DOI: 10.1002/wcms.50
Abstract Full article on Wiley Online Library:   HTML | PDF

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