Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 9 Issue 4 (July 2019)
Page 0 - 0

Cover Image

Cover Image, Volume 9, Issue 4
Published Online: Jun 17 2019
DOI: 10.1002/wcms.1431
The cover image is based on the Advanced Review Rationalization of stereoselectivity in enzyme reactions by Shuguang Yuan, Lu Pan, Yi Li, and H. C. Stephen Chan. https://doi.org/10.1002/wcms.1403
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Glutamine synthetase structure‐catalysis relationship—Recent advances and applications
Published Online: Nov 22 2018
DOI: 10.1002/wcms.1399
The crucial enzymes glutamine synthetases are responsible for the condensation of glutamate and ammonium, at the expense of ATP cleavage, to form glutamine. This catalytic reaction is at the cornerstone of life and can be tweaked to enhance agriculture productivity or improve human health
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Multiscale simulation on thermal stability of supported metal nanocatalysts
Published Online: Jan 25 2019
DOI: 10.1002/wcms.1405
The rapid developments of computational capacity and advanced simulation techniques allow one to develop a deep understanding of thermal stability of supported metal nanocatalysts, which is important to avoid irreversible catalyst deactivation.
Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities
Published Online: Jan 08 2019
DOI: 10.1002/wcms.1406
We review current and emerging methods for reducing the high‐degree polynomial scaling of coupled cluster response theory.
Abstract Full article on Wiley Online Library:   HTML | PDF
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
Published Online: Dec 14 2018
DOI: 10.1002/wcms.1404
Rules of aromaticity are important to rationalize a large number of experimental observations. In some cases, these rules are connected by different formulas and procedures. In other cases, some of these rules have to be combined to explain the aromatic behavior of certain molecules.
Abstract Full article on Wiley Online Library:   HTML | PDF
Rationalization of stereoselectivity in enzyme reactions
Published Online: Dec 05 2018
DOI: 10.1002/wcms.1403
Enzyme stereoselectivity can be rationally designed, guided by computational methods.
Abstract Full article on Wiley Online Library:   HTML | PDF
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems
Published Online: Nov 16 2018
DOI: 10.1002/wcms.1401
Quantitative investigation of chemical bonding is enabled by energy decomposition analysis methods. Tailoring the method to extended systems then enables discussing bonding with powerful concepts from molecular chemistry.
Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics simulations of macromolecular crystals
Published Online: Nov 16 2018
DOI: 10.1002/wcms.1402
The unit cell for PDB structure 1QCX, a beta‐barrel pectin lyase, is replicated twice in a computer simulation to create a system of independent but symmetry‐equivalent moving parts. The repeating unit is more or less cubic, 9nm along any axis, and forms an infinite lattice with periodic boundary conditions.
Abstract Full article on Wiley Online Library:   HTML | PDF

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts