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WIREs Comput Mol Sci
Impact Factor: 25.113
Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 11 Issue 3 (May 2021)
Page 0 - 0

Cover Images

Cover Image, Volume 11, Issue 3
Published Online: Apr 02 2021
DOI: 10.1002/wcms.1532
The cover image is based on the Advanced Review Establishing the allosteric mechanism in CRISPR‐Cas9 by Łukasz Nierzwicki et al., https://doi.org/10.1002/wcms.1503. Cover image credit: Clarisse G. Ricci.
Abstract Full article on Wiley Online Library:   HTML | PDF
Cover Image, Volume 11, Issue 3
Published Online: Apr 02 2021
DOI: 10.1002/wcms.1533
The cover image is based on the Advanced Review Current advances in ligand‐based target prediction by Su‐Qing Yang et al., https://doi.org/10.1002/wcms.1504
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Atomistic modeling of electrocatalysis: Are we there yet?
Published Online: Aug 26 2020
DOI: 10.1002/wcms.1499
Atomistic modeling and understanding of electrified interfaces is challenges and requires a panoply of complementary techniques, from density functional theory to molecular mechanics and continuum theorieands up to meso‐scale models for mass‐transfer.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Establishing the allosteric mechanism in CRISPR‐Cas9
Published Online: Oct 26 2020
DOI: 10.1002/wcms.1503
Allosteric regulation governing the CRISPR‐Cas9 activity identified through molecular dynamics simulations.
Abstract Full article on Wiley Online Library:   HTML | PDF
Current advances in ligand‐based target prediction
Published Online: Oct 14 2020
DOI: 10.1002/wcms.1504
The concept of ligand‐based target prediction.
Abstract Full article on Wiley Online Library:   HTML | PDF
The challenge of predicting distal active site mutations in computational enzyme design
Published Online: Aug 25 2020
DOI: 10.1002/wcms.1502
Computational enzyme redesign as a population shift problem: the challenge lies in the computational prediction of distal and active site mutations for altering the relative stabilities of the conformational ensemble of the enzyme and favoring those conformational states of importance for the novel function.
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High‐throughput computational design of halide perovskites and beyond for optoelectronics
Published Online: Aug 18 2020
DOI: 10.1002/wcms.1500
The high‐throughput computational design approach can significantly accelerate the discovery and development of lead‐free hybrid halide perovskites and even beyond with target material properties for various optoelectronic applications.
Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method
Published Online: Aug 06 2020
DOI: 10.1002/wcms.1498
The nonperturbative hierarchical equations of motion (HEOM) approach provides an effective method in simulating the excitation energy transfer (EET) dynamics and related spectroscopic phenomena in photosynthetic light‐harvesting complexes. Important insights into EET pathways, effects of quantum delocalization, and quantum coherence on the EET dynamics are obtained through such studies.
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Focus Articles

Computational aspects towards understanding the photoprocesses in eumelanin
Published Online: Oct 12 2020
DOI: 10.1002/wcms.1505
The photo‐induced properties of eumelanin are caused by extensive multi‐level heterogeneity in its structure. Experimental studies are often inadequate to understand this system and therefore, theoretical studies and modelling are indispensable.
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Applications of isodesmic‐type reactions for computational thermochemistry
Published Online: Aug 25 2020
DOI: 10.1002/wcms.1501
Isodesmic‐type reactions provide a means to obtain accurate thermochemical quantities for large systems using low‐cost computational chemistry methods. The ease of applying these reaction schemes is further enhanced by the connectivity‐based hierarchy, which automates the process.
Abstract Full article on Wiley Online Library:   HTML | PDF

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