Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 14.016
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 8 Issue 1 (January/February 2018)
Page 0 - 0

Cover Image

Cover Image, Volume 8, Issue 1
Published Online: Dec 15 2017
DOI: 10.1002/wcms.1356
The cover image, by Vasanthanathan Poongavanam et al., is based on the Overview Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design, DOI: 10.1002/wcms.1328.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Integrative approaches in HIV ‐1 non‐nucleoside reverse transcriptase inhibitor design
Published Online: Aug 30 2017
DOI: 10.1002/wcms.1328
Drug resistance is increasing in NNRTI‐based HIV therapy, and this challenge needs to be met with integrative approaches.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Advanced models for water simulations
Published Online: Nov 23 2017
DOI: 10.1002/wcms.1355
Advanced classical potential energy surfaces for water are formulating new functional forms for nonbonded interactions, such as hydrogen‐bonding, for greater accuracy in future computational studies of water across its phase diagram.
Abstract Full article on Wiley Online Library:   HTML | PDF
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules
Published Online: Oct 06 2017
DOI: 10.1002/wcms.1343
A protocol for constructing Markov State Models to study the functional conformational changes of biomolecular systems.
Abstract Full article on Wiley Online Library:   HTML | PDF
Real‐time time‐dependent electronic structure theory
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1341
“Real‐time electronic structure theory consists of computational methods that simulate the interaction of molecules with various perturbations explicitly in time. Here, the simulated interaction with a pulsed electromagnetic field can be used to study nonlinear response properties, charge and spin dynamics, as well as simulate experimental spectroscopies, such as electronic absorption spectra.”.
Abstract Full article on Wiley Online Library:   HTML | PDF
The COSMO and COSMO‐RS solvation models
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1338
COSMO is the conceptually simplest, but yet highly accurate dielectric continuum scheme. By its unique combination with statistical thermodynamics (COSMO‐RS) it provides an efficient pathway from quantum chemistry to quantitative fluid phase thermodynamics.
Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen‐rich superconductors at high pressures
Published Online: Sep 05 2017
DOI: 10.1002/wcms.1330
Hydrogen‐rich superconductors.
Abstract Full article on Wiley Online Library:   HTML | PDF
Reaction coordinates and transition states in enzymatic catalysis
Published Online: Sep 04 2017
DOI: 10.1002/wcms.1329
The enzymatic transition state defined as a dividing surface in configuration space with the highest free energy.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

P y SCF: the Python‐based simulations of chemistry framework
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1340
The PySCF package provides a Python programming environment to study the electronic structure of molecules and solids.
Abstract Full article on Wiley Online Library:   HTML | PDF
BAGEL : Brilliantly Advanced General Electronic‐structure Library
Published Online: Aug 29 2017
DOI: 10.1002/wcms.1331
Brilliantly Advanced General Electronic‐structure Library
Abstract Full article on Wiley Online Library:   HTML | PDF
Software update: the ORCA program system, version 4.0
Published Online: Jul 17 2017
DOI: 10.1002/wcms.1327
The quantum chemistry program suite ORCA, version 4.0 is described in this article.
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