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WIREs Comput Mol Sci
Impact Factor: 16.778
Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 10 Issue 3 (May 2020)
Page 0 - 0

Overview

Machine learning and artificial neural network accelerated computational discoveries in materials science
Published Online: Nov 20 2019
DOI: 10.1002/wcms.1450
Accelerated discoveries in computational materials science enabled by supervised machine learning and generative adversarial network.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Recent developments in symmetry‐adapted perturbation theory
Published Online: Nov 28 2019
DOI: 10.1002/wcms.1452
Most important concepts reviewed in this work, shaped into a noncovalently interacting complex.
Abstract Full article on Wiley Online Library:   HTML | PDF
Surviving the deluge of biosimulation data
Published Online: Nov 21 2019
DOI: 10.1002/wcms.1449
Escalation in speed of generation of TB of storage per year in our molecular dynamics (MD) databases. 2006–2010, MoDEL database with 4 TB/year. 2014–2016, the first version of BigNASim, generated 15 TB/year. 2018–2019, MoDEL_CNS, in development, producing 40 TB/year. 2020, the new high performance computing (HPC) hardware will simulate the nonredundant set of macromolecules in PDB database generating the “Dynamic PDB,” producing 1.5 PB/year.
Abstract Full article on Wiley Online Library:   HTML | PDF
Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations
Published Online: Nov 20 2019
DOI: 10.1002/wcms.1453
Atomic‐level details of chemical mechanisms involved in the biosynthesis of complex natural products can be revealed through quantum chemical calculations.
Abstract Full article on Wiley Online Library:   HTML | PDF
Computational prediction of protein–protein binding affinities
Published Online: Oct 29 2019
DOI: 10.1002/wcms.1448
Schematic view of a protein–protein binding process.
Abstract Full article on Wiley Online Library:   HTML | PDF
Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations
Published Online: Sep 12 2019
DOI: 10.1002/wcms.1445
Various modified variants of the equation of motion coupled cluster theory (blue) can be combined with a number of approximations (red) to facilitate the study of large molecules.
Abstract Full article on Wiley Online Library:   HTML | PDF
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
Published Online: Aug 22 2019
DOI: 10.1002/wcms.1442
Basic principles, strengths and limitations of computational methods for the quantification and analysis of noncovalent interactions are reviewed. The focus is on recently developed coupled cluster‐based techniques for large systems.
Abstract Full article on Wiley Online Library:   HTML | PDF
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations
Published Online: Aug 16 2019
DOI: 10.1002/wcms.1441
State‐of‐the‐artsimulation methods correspondingly mimicking these photogenerated charge carrier behaviors, taking electron–phonon, electron–exciton and exciton–excitoninteractions into account.
Abstract Full article on Wiley Online Library:   HTML | PDF

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