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WIREs Comput Mol Sci
Impact Factor: 16.778

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Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 10 Issue 6 (November 2020)
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Cover Image

Cover Image, Volume 10, Issue 6
Published Online: Oct 16 2020
DOI: 10.1002/wcms.1506
The cover image is based on the Overview Hydrogen Bond Design Principles by Ranjita Das et al., https://doi.org/10.1002/wcms.1477
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Hydrogen bond design principles
Published Online: May 16 2020
DOI: 10.1002/wcms.1477
Hydrogen bonds are chemical interactions that can bind molecules and molecular fragments together to create elaborate structures and functions. In the past 30 years, many hydrogen bond design principles have emerged, and together they propel the field of supramolecular chemistry.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Structural prediction of protein interactions and docking using conservation and coevolution
Published Online: May 02 2020
DOI: 10.1002/wcms.1470
Conservation and coevolution properties, arising from the evolutionary constraints that apply on protein interactions, are useful for the prediction of protein binding sites and interface structures between globular protein domains or mediated by a disordered region.
Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments
Published Online: Apr 16 2020
DOI: 10.1002/wcms.1476
Hybrid functionals with system‐dependent parameters can overcome many fundamental deficiencies of LDA/GGA. This article presents a systematic overview on the main theoretical concepts and strategies for the development of various system‐tuned hybrid functionals.
Abstract Full article on Wiley Online Library:   HTML | PDF
Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction
Published Online: Mar 17 2020
DOI: 10.1002/wcms.1469
The recently developed Principal Interacting Orbital analysis provides a bridge between chemical intuition and theoretical rigor for interfragment orbital interactions.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Articles

Multi‐coefficients correlation methods
Published Online: Mar 24 2020
DOI: 10.1002/wcms.1474
The developments, assessments, and applications of the multi‐coefficients correlation methods (MCCMs) and doubly hybrid MCCMs, especially the recent Wuhan‐Minnesota‐Scaling method, for accurate calculations of Born–Oppenhiemer energies of molecular systems.
Abstract Full article on Wiley Online Library:   HTML | PDF
Quantitative structure–activity relationship methods in the discovery and development of antibacterials
Published Online: Mar 17 2020
DOI: 10.1002/wcms.1472
QSAR methods allow for a deep analysis of a library of molecules, selecting those with not only the optimal activity, but also the most favorable pharmacokinetic and toxicological profiles, which is a cost‐effective approach to obtain new treatments against increasingly resistant bacteria.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
Published Online: Jan 09 2020
DOI: 10.1002/wcms.1462
adcc: A versatile toolkit for research and teaching in computational spectroscopy based on the algebraic‐diagrammatic construction scheme for the polarization propagator (ADC).
Abstract Full article on Wiley Online Library:   HTML | PDF

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