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WIREs Comput Mol Sci
Impact Factor: 14.016

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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 7 Issue 6 (November/December 2017)
Page 0 - 0

Cover Image

Cover Image, Volume 7, Issue 6
Published Online: Oct 13 2017
DOI: 10.1002/wcms.1348
The cover image, by Marco De Vivo and Andrea Cavalli, is based on the Opinion Recent advances in dynamic docking for drug discovery, DOI: 10.1002/wcms.1320. The authors would like to acknowledge Dr. Giuseppina La Sala and Miss Stefania La Sala for their artistic contribution of this image.
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Opinion

Recent advances in dynamic docking for drug discovery
Published Online: Jun 13 2017
DOI: 10.1002/wcms.1320
Dynamic docking for drug discovery.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Molecular electrostatic potentials and noncovalent interactions
Published Online: Jul 18 2017
DOI: 10.1002/wcms.1326
The most positive regions of electrostatic potential on molecular surfaces (shown in red) are often associated with regions of lower electronic density that are approximately along the extensions of bonds (σ‐holes) or perpendicular to planar portions of the molecular framework (π‐holes).
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Advanced Reviews

The fragment molecular orbital method: theoretical development, implementation in GAMESS , and applications
Published Online: Jun 20 2017
DOI: 10.1002/wcms.1322
The properties (here, energy E and electron density ρ ) are expanded in fragment molecular orbital (FMO) into a series with the contributions from isolated fragments, polarization, two‐ and three‐body charge transfer and exchange‐repulsion, drawn in scale (50×, etc.).
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The divide–expand–consolidate coupled cluster scheme
Published Online: Jun 05 2017
DOI: 10.1002/wcms.1319
The divide–expand–consolidate (DEC) scheme is a linear‐scaling and massively parallel framework for high accuracy coupled cluster (CC) calculations on large molecular systems.
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Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations
Published Online: Jun 05 2017
DOI: 10.1002/wcms.1321
Schematic representation of the Sabatier's principle and the volcano curve.
Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in the prediction of non‐ CYP450 ‐mediated drug metabolism
Published Online: Jun 02 2017
DOI: 10.1002/wcms.1323
Developments in the computational prediction of drug metabolism by non‐CYP450 enzymes have been slow, but recent recognition of toxicity has given impetus. Recent developments in this area are discussed and urgent need for the development of sequential and comprehensive models for Phase I and Phase II metabolic processes is highlighted.
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