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WIREs Comput Mol Sci
Impact Factor: 14.016
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 7 Issue 4 (July/August 2017)
Page 0 - 0

Cover Images

Cover Image, Volume 7, Issue 4
Published Online: Jun 16 2017
DOI: 10.1002/wcms.1324
The front cover image, by Susanne M.A. Hermans et al., is based on the Advanced Review Rigidity theory for biomolecules: concepts, software, and applications, DOI: 10.1002/wcms.1311.
Abstract Full article on Wiley Online Library:   HTML | PDF
Inside Cover Image, Volume 7, Issue 4
Published Online: Jun 16 2017
DOI: 10.1002/wcms.1325
The inside cover image, by Aravindhan Ganesan et al., is based on the Overview Molecular ‘time‐machines’ to unravel key biological events for drug design, DOI: 10.1002/wcms.1306.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Molecular ‘time‐machines’ to unravel key biological events for drug design
Published Online: May 02 2017
DOI: 10.1002/wcms.1306
Several complicated biological process usually take place on microseconds to millisecond timescales. This review discusses the use of enhanced sampling molecular dynamics approaches and coarse‐graining approaches in studying such complex processes within affordable computational costs.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Thiolate‐protected gold nanoclusters: structural prediction and the understandings of electronic stability from first principles simulations
Published Online: May 04 2017
DOI: 10.1002/wcms.1315
The recent progress of structural prediction and three developed conceptual models for explaining electronic stability through first principles simulations are highlighted. We have demonstrated that first principle simulations play a crucial role in understanding the known thiolate‐protected gold nanoclusters and predicting some new structures.
Abstract Full article on Wiley Online Library:   HTML | PDF
Rigidity theory for biomolecules: concepts, software, and applications
Published Online: Apr 27 2017
DOI: 10.1002/wcms.1311
Analyzing biomolecular constraint networks provides insights into protein (un‐)folding, (thermo‐)stability, and allosteric mechanisms and aids in understanding biomolecular function.
Abstract Full article on Wiley Online Library:   HTML | PDF
Low‐dimensional half‐metallic materials: theoretical simulations and design
Published Online: Apr 24 2017
DOI: 10.1002/wcms.1314
Various schemes to achieve low‐dimensional half‐metals
Abstract Full article on Wiley Online Library:   HTML | PDF
Computational design of two‐dimensional topological materials
Published Online: Mar 23 2017
DOI: 10.1002/wcms.1304
Schematic Illustration of design principles for topological materials in terms of lattice symmetry, spin‐orbit coupling and atomic orbital.
Abstract Full article on Wiley Online Library:   HTML | PDF
Emerging topological states in quasi‐two‐dimensional materials
Published Online: Dec 21 2016
DOI: 10.1002/wcms.1296
Two typical topological states in quasi‐two‐dimensional materials: quantum spin Hall state and quantum anomalous Hall state. These topological states are characterized by insulating bulk but metallic edge states connecting conduction and valance bands in the bulk band gap. In quasi‐two‐dimensional materials, the quantum spin Hall state has time‐reversal symmetry protected gapless helical edge states on edges, where two states with opposite spin polarizations counterpropagate at a given edge. While the quantum anomalous Hall state has a topological protected chiral edge state, where electric current flows unidirectionally along the edge.
Abstract Full article on Wiley Online Library:   HTML | PDF

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