来自 RTCONF55-16K 反应热化学构象基准集的新兴构象分析协议。

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-09-10 Epub Date: 2024-06-20 DOI:10.1021/acs.jctc.4c00565

Bence Balázs Mészáros, Károly Kubicskó, Dávid Dorián Németh, János Daru

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引用次数: 0

摘要

RTCONF55-16K 是一个新的反应构象数据集，它基于具有成本效益的方法来评估不同的构象分析方案。我们的参考计算巩固了 CENSO（Grimme 等人，J. Phys. Chem. A，2021，125，4039）程序的准确性，并得出了不同成本-准确性折衷的替代方案。研究发现，我们的通用方案和经济方案（分别为 CENSO-light 和 zero）比原始算法快 10-30 倍，只增加了相对自由能估计值 0.4-0.7 千卡/摩尔的绝对误差。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set.

查看原文本刊更多论文

Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set.

RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods to assess different conformational analysis protocols. Our reference calculations underpinned the accuracy of the CENSO (Grimme et al. J. Phys. Chem. A, 2021, 125, 4039) procedure and resulted in alternative recipes with different cost-accuracy compromises. Our general-purpose and economical protocols (CENSO-light and zero, respectively) were found to be 10-30 times faster than the original algorithm, adding only 0.4-0.7 kcal/mol absolute error to the relative free energy estimates.

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.