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WIREs Comput Mol Sci
Impact Factor: 14.016

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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 8 Issue 4 (July/August 2018)
Page 0 - 0

Cover Image

Cover Image, Volume 8, Issue 4
Published Online: Jun 14 2018
DOI: 10.1002/wcms.1377
The cover image, by Denis Usvyat et al., is based on the Advanced Review Periodic and fragment models based on the local correlation approach, DOI: 10.1002/wcms.1357.
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Overview

Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective
Published Online: Feb 16 2018
DOI: 10.1002/wcms.1361
Two‐dimensional materials are suitable for gas sensing and capturing due to large surface–volume ratio and active surface, with the mechanism of charge transfer. The designed sensors with high sensitivity and selectivity will be used for gas emission control, military and public safety, and environmental monitoring.
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Advanced Reviews

On flexible force fields for metal–organic frameworks: Recent developments and future prospects
Published Online: Mar 25 2018
DOI: 10.1002/wcms.1363
Abstract Full article on Wiley Online Library:   HTML | PDF
Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment
Published Online: Feb 13 2018
DOI: 10.1002/wcms.1359
Intrinsically disordered proteins present the fundamental signatures of amyloidogenesis and characterization of their structures, dynamics, and energetics, provides a challenge for computational molecular science that can potentially unlock drug treatments for currently incurable neurodegenerative diseases.
Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular simulations in drug delivery: Opportunities and challenges
Published Online: Feb 01 2018
DOI: 10.1002/wcms.1358
We review the basic scheme and applications of Monte Carlo (MC) and molecular dynamics (MD) simulations in the field of drug delivery.
Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach
Published Online: Jan 17 2018
DOI: 10.1002/wcms.1357
The hierarchy of embedding models in the local correlation framework.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

Quantum‐mechanical condensed matter simulations with CRYSTAL
Published Online: Mar 04 2018
DOI: 10.1002/wcms.1360
Abstract Full article on Wiley Online Library:   HTML | PDF

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