How to cite this WIREs title:
WIREs Comput Mol Sci
WIREs Comput Mol Sci
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WIREs Computational Molecular Science
- An important new forum to promote cross-disciplinary research on the applications of theoretical chemistry and computer programming to chemical and biological problems
- An authoritative, encyclopedic resource addressing key topics from the perspectives of computational chemistry, biochemistry, materials science, chemical biology, systems biology, and biophysics
- Free or low cost access in developing countries through Research4Life
- Indexed by the Web of Science Group (formerly ISI), Chemical Abstracts Service, Scopus, ChemWeb, CAB Abstracts, and ProQuest
Latest Articles
Opinions
- Making machine learning a useful tool in the accelerated discovery of transition metal complexes
- Advances and challenges in deep generative models for de novo molecule generation
Overviews
- Machine learning and artificial neural network accelerated computational discoveries in materials science
- Classical molecular dynamics on graphics processing unit architectures
Advanced Reviews
- Generalized Kohn‐Sham energy decomposition analysis and its applications
- Ligand binding free energy and kinetics calculation in 2020
Focus Articles
- Information‐theoretic approach in density functional theory and its recent applications to chemical problems
- Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
Software Focus
- adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
- VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
Editorial Commentaries
Featured Collection:
Top Ten WCMS Articles
Software update: the ORCA program system, version 4.0
Software Focus
Frank Neese
Metadynamics
Advanced Review
Alessandro Barducci,Massimiliano Bonomi,Michele Parrinello
The ORCA program system
Software Focus
Frank Neese
Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?
Advanced Review
Cunliang Geng,Li C. Xue,Jorge Roel‐Touris,Alexandre M. J. J. Bonvin
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