Wiley Interdisciplinary Reviews-Computational Molecular Science
Wiley Interdisciplinary Reviews-Computational Molecular Science(英文缩写 WIRES COMPUT MOL SCI),ISSN 1759-0876,eISSN 1759-0884 是一本学术期刊。本页汇总该期刊的最新影响因子、分区信息以及最新收录于 PubMed 的文献,帮助您快速了解期刊全貌。
指标来源：jcr_cas_ifqb
期刊简介
暂无简介。
历年影响因子趋势
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Wiley Interdisciplinary Reviews-Computational Molecular Science 最新收录文献
※ 中文译文由 AI 辅助生成,仅供学术参考,请以英文原文为准。
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Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.
Exascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information d…
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Nonlinear optical properties in open-shell molecular systems. 开壳分子系统中的非线性光学性质
For more than 30 years, nonlinear optical (NLO) properties of molecular systems have been actively studied both theoretically and experimentally due to their potential applications in photonics and op…
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In silico toxicology: computational methods for the prediction of chemical toxicity.
Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have…
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The activation strain model and molecular orbital theory.
The activation strain model is a powerful tool for understanding reactivity, or inertness, of molecular species. This is done by relating the relative energy of a molecular complex along the reaction …
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GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations.
GENESIS (Generalized-Ensemble Simulation System) is a new software package for molecular dynamics (MD) simulations of macromolecules. It has two MD simulators, called ATDYN and SPDYN. ATDYN is paralle…
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The topology of fullerenes.
Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a number of chemical proper…
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Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions.
A recent review ( 2010, 43:142-151) examined our use and development of a combined quantum and molecular mechanical (QM/MM) technique for modelling organic and enzymatic reactions. Advances included t…
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Machine learning methods in chemoinformatics.
Machine learning algorithms are generally developed in computer science or adjacent disciplines and find their way into chemical modeling by a process of diffusion. Though particular machine learning …
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The Dalton quantum chemistry program system.
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configur…
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The power of coarse graining in biomolecular simulations.
Computational modeling of biological systems is challenging because of the multitude of spatial and temporal scales involved. Replacing atomistic detail with lower resolution, coarse grained (CG), bea…