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WIREs Comput Mol Sci
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Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 10 Issue 4 (July 2020)
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Overview

P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization
Published Online: Mar 03 2020
DOI: 10.1002/wcms.1464
Development of selective and potent drugs for the P2Y nucleotide receptor family requires knowledge about the binding sites and the receptor structure.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways
Published Online: Mar 31 2020
DOI: 10.1002/wcms.1475
How computers can help toxicologists' decision‐making.
Abstract Full article on Wiley Online Library:   HTML | PDF
Next generation 3D pharmacophore modeling
Published Online: Feb 26 2020
DOI: 10.1002/wcms.1468
3D pharmacophores have become an essential technique for in silico drug discovery. Recent algorithmic advances with respect to machine learning and molecular dynamics simulations as well as increased availability of computing resources allowed the evolution of classic pharmacophore modeling techniques toward powerful flexibility‐ and knowledge‐enriched techniques.
Abstract Full article on Wiley Online Library:   HTML | PDF
Ligand binding free energy and kinetics calculation in 2020
Published Online: Jan 09 2020
DOI: 10.1002/wcms.1455
Ligand (L) binding to a molecular target (P) can be represented as a thermodynamic and kinetic process in which the binding constant Kb measures the thermodynamic stability of the binding complex (free‐energy), while the binding and unbinding rate constants kon and koff, respectively, define the kinetics with the koff determining the residence time of the ligand in the target structure. In this review, computational methods developed to estimate both the thermodynamics and kinetics of ligand/protein binding are discussed.
Abstract Full article on Wiley Online Library:   HTML | PDF
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
Published Online: Dec 30 2019
DOI: 10.1002/wcms.1456
The statistics of (domain) occupation number operators induces a hierarchy of quantum chemical descriptors.
Abstract Full article on Wiley Online Library:   HTML | PDF
A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure
Published Online: Nov 16 2019
DOI: 10.1002/wcms.1454
Polymer physics models allow to explore chromatin three‐dimensional structure and explains experimental data.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Articles

Mechanisms of peptide and phosphoester hydrolysis catalyzed by two promiscuous metalloenzymes (insulin degrading enzyme and glycerophosphodiesterase) and their synthetic analogues
Published Online: Feb 11 2020
DOI: 10.1002/wcms.1466
Peptide and Phosphoester Hydrolysis by Metalloenzymes and their Synthetic Analogues.
Abstract Full article on Wiley Online Library:   HTML | PDF
Information‐theoretic approach in density functional theory and its recent applications to chemical problems
Published Online: Dec 30 2019
DOI: 10.1002/wcms.1461
Quantities from the information‐theoretic approach in density functional theory can quantitatively determine regioselectivity, stereoselectivity, electrophilicity, nucleophilicity, acidity, basicity, aromaticity, antiaromaticity, and many other properties related to electronic structure and chemical reactivity.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
Published Online: Jan 30 2020
DOI: 10.1002/wcms.1458
The ChemML Program Package.
Abstract Full article on Wiley Online Library:   HTML | PDF

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