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WIREs Comput Mol Sci
Impact Factor: 8.836

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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 8 Issue 5 (September/October 2018)
Page 0 - 0

Cover Image

Cover Image, Volume 8, Issue 5
Published Online: Aug 10 2018
DOI: 10.1002/wcms.1391
The cover image, by Charleen G. Don and Martin Smieško, is based on the Advanced Review Out‐compute drug side effects: Focus on cytochrome P450 2D6 modeling, DOI: 10.1002/wcms.1366. Design Credit: Charleen G. Don
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Overview

The rise of two‐dimensional van der Waals ferroelectrics
Published Online: May 03 2018
DOI: 10.1002/wcms.1365
Ferroelectrics based on two‐dimensional materials may render a much better combination of non‐volatile memories and semiconductor circuits with much higher integration density.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method
Published Online: May 25 2018
DOI: 10.1002/wcms.1364
Pictorial illustration of the auxiliary‐field quantum Monte Carlo (AFQMC) algorithm, and of its beyond‐mean‐field nature. Left: independent‐electron methods provide an approximation of the ground state wave function through a deterministic evolution in a manifold (gray surface) of Slater determinants. Right: AFQMC represents the many‐body ground state as a stochastic linear combination of Slater determinants by mapping the electron–electron interaction onto a fluctuating external potential, and the imaginary‐time evolution onto open‐ended random walks in the non‐orthogonal manifold of Slater determinants.
Abstract Full article on Wiley Online Library:   HTML | PDF
Material descriptors for photocatalyst/catalyst design
Published Online: May 08 2018
DOI: 10.1002/wcms.1369
In this review, we focus on some important descriptors involved in photocatalyst/catalyst design, including the work function, dipole moment, d‐band center, and Fermi softness with special attention being paid to their working mechanisms and applications.
Abstract Full article on Wiley Online Library:   HTML | PDF
Out‐compute drug side effects: Focus on cytochrome P450 2D6 modeling
Published Online: May 03 2018
DOI: 10.1002/wcms.1366
Cytochrome P450 2D6 fulfills an important task in the metabolism of around 25% of the therapeutic drugs. Due to its high polymorphism the activity of the enzyme can divert from the normal functioning enzyme. Malfunctioning of CYP2D6 can result in severe adverse effect during a clinical treatment. The recent increase in available mammalian CYP2D6 x‐ray structures makes the development and use of in silico CYP2D6 toxicity prediction techniques more feasible and clinical relevant allelic variants can be included into the modeling as well. This review discusses the particularities of CYP2D6 wild‐type and several relevant allelic variants, and focuses on the state‐of‐the‐art computational techniques that can be used to address the CYP2D6 related toxicity issues and support the development advanced CYP2D6 modeling technologies..
Abstract Full article on Wiley Online Library:   HTML | PDF
Computational structure‐based drug design: Predicting target flexibility
Published Online: Apr 29 2018
DOI: 10.1002/wcms.1367
Receptor flexibility is a key aspect in protein‐ligand binding. The mineralocorticoid receptor is shown here with two different ligands, introducing a large binding site reorganization. An illustration of the word cloud of the text is also shown in the inset.
Abstract Full article on Wiley Online Library:   HTML | PDF

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