Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

Current Issue

Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 11 Issue 4 (July 2021)
Page 0 - 0

Cover Image

Cover Image, Volume 11, Issue 4
Published Online: Jun 03 2021
DOI: 10.1002/wcms.1555
The cover image is based on the Advanced Review One molecule, two states: Single molecular switch on metallic electrodes by Wei Liu et al., https://doi.org/10.1002/wcms.1511.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Aromaticity of nucleic acid bases
Published Online: Dec 13 2020
DOI: 10.1002/wcms.1509
Characterization of nucleobases and their complexes using various aromaticity descriptors.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Expanding the boundaries of ligand–target modeling by exascale calculations
Published Online: Apr 10 2021
DOI: 10.1002/wcms.1535
High‐performance computing in the upcoming exascale era will accelerate tremendously computer‐aided drug design.
Abstract Full article on Wiley Online Library:   HTML | PDF
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Published Online: Apr 03 2021
DOI: 10.1002/wcms.1530
Key aspects of computational heterogeneous catalysis are analyzed by taking the case of CO2 conversion as an example
Abstract Full article on Wiley Online Library:   HTML | PDF
Dielectric continuum methods for quantum chemistry
Published Online: Mar 23 2021
DOI: 10.1002/wcms.1519
Implicit solvation models based on continuum electrostatics provide conceptually simple and computationally convenient boundary conditions to model solution‐phase quantum chemistry.
Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling molecular kinetics with Milestoning
Published Online: Dec 17 2020
DOI: 10.1002/wcms.1512
A molecular model of the anthrax toxin. In light blue, we show the anthrax channel, which is embedded in a membrane separating the endosome and the cytosol (the membrane is not shown). In yellow and red, we show steps in the translocation process of the lethal factor of anthrax. The loose N terminal chain (red—reactant and yellow—product) slides first into the channel until it hits the ϕ clamp. Using Milestoning, we computed the free energy profile and the rate of the translocation process. The figure is adapted from reference Ma P, Carednas AE, Chaughari ML, Elber R, Rempe SB. The impact of protonation on early translocation of anthrax lethal factor: Kinetics from molecular dynamics simulations and milestoning theory. J Am Chem Soc. 2017;139:14837–14840 with permission. The model is based on the crystal structure of Feld GK, Thoren KL, Kintzer AF, et al. Structural basis for the unfolding of anthrax lethal factor by protective antigen oligomers. Nat Struct Mol Biol. 2010;17(11):1383–U245.
Abstract Full article on Wiley Online Library:   HTML | PDF
One molecule, two states: Single molecular switch on metallic electrodes
Published Online: Dec 11 2020
DOI: 10.1002/wcms.1511
Molecular switch is the most basic functions in molecular devices. Some basic requirements should be met for the design of optimal switches: (a) at least two stable states; (b) a moderate switching barrier among different states; and (c) distinct electronic properties or output current at each state.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Articles

Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials
Published Online: Jan 12 2021
DOI: 10.1002/wcms.1515
Artistic depiction of the combination of quantum mechanical and molecular mechanical approaches.
Abstract Full article on Wiley Online Library:   HTML | PDF
Computational strategies to address the catalytic activity of nanoclusters
Published Online: Dec 10 2020
DOI: 10.1002/wcms.1508
A closer look into the computational framework for nanocluster catalysis provides remarkable insights.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

QChASM: Quantum chemistry automation and structure manipulation
Published Online: Dec 20 2020
DOI: 10.1002/wcms.1510
QChASM is a collection of free, open‐source tools for building and manipulating complex molecular structures and automating quantum chemistry applications.
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