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WIREs Comput Mol Sci
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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 9 Issue 5 (September 2019)
Page 0 - 0

Cover Image

Cover Image, Volume 8, Issue 5
Published Online: Aug 09 2019
DOI: 10.1002/wcms.1443
The cover image is based on the Overview Different flavors of nonadiabatic molecular dynamics, by Federica Agostini and Basile F. E. Curchod. DOI: 10.1002/wcms1417
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Different flavors of nonadiabatic molecular dynamics
Published Online: Apr 24 2019
DOI: 10.1002/wcms.1417
This Overview introduces the reader to the field of nonadiabatic molecular dynamics by focusing on the total molecular wavefunction and its representation.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?
Published Online: Jan 15 2019
DOI: 10.1002/wcms.1410
A review of the current state of the art in the prediction of binding affinity changes upon mutations in protein–protein interactions.
Abstract Full article on Wiley Online Library:   HTML | PDF
Progress and prospects in low‐dimensional multiferroic materials
Published Online: Jan 15 2019
DOI: 10.1002/wcms.1409
We review recent progress in theoretical simulation and experimental observation of low‐dimensional multiferroic materials, including exploring two‐dimensional van der Waals ferroelectrics, designing ferroelectrics or multiferroics by various manipulations such as chemical functionalization or external strain.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems
Published Online: Apr 03 2019
DOI: 10.1002/wcms.1414
Chameleon is a generalized Monte Carlo software for predicting the properties of realistic polymer systems. The central advantage of Chameleon lies in the so‐called connectivity altering moves, which can efficiently explore the configuration space even when other methods—such as molecular dynamics—fail, that is, in dense systems and at low temperatures.
Abstract Full article on Wiley Online Library:   HTML | PDF
The SMFA program for quantum chemistry calculations on large molecules
Published Online: Mar 01 2019
DOI: 10.1002/wcms.1413
SMFA enables quantum chemistry calculations for proteins.
Abstract Full article on Wiley Online Library:   HTML | PDF

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