Correction to “BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations”

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL Journal of Chemical Theory and Computation Pub Date : 2024-09-17 DOI:10.1021/acs.jctc.4c01153

Germano Heinzelmann, David J. Huggins, Michael K. Gilson

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引用次数: 0

Abstract

The current published version did not include a few supporting files, namely, two tables containing detailed results of the calculations (Table S1 and Table S2) and also the input files needed to reproduce the paper results. The two tables are inside the tables.zip file, and the input files are inside input-files.zip, both uploaded as Supporting Information in this addition submission. The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.4c01153. input-files.zip (ZIP) tables.zip (ZIP) Correction to “BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations” 0 views 0 shares 0 downloads Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html. The Article Processing Charge for the publication of this research was funded by the Coordination for the Improvement of Higher Education Personnel - CAPES (ROR identifier: 00x0ma614). This article has not yet been cited by other publications.

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更正 "BAT2：用于灵活、自动和低成本绝对结合自由能计算的开源工具"

目前发表的版本不包括一些辅助文件，即包含详细计算结果的两个表格（表 S1 和表 S2），以及重现论文结果所需的输入文件。这两张表格在 tables.zip 文件中，输入文件在 input-files.zip 文件中，这两个文件都作为辅助信息上传到了本次补充提交的文件中。辅助信息可从 https://pubs.acs.org/doi/10.1021/acs.jctc.4c01153 免费获取。input-files.zip (ZIP) tables.zip (ZIP) 更正为 "BAT2:一种用于灵活、自动和低成本绝对结合自由能计算的开源工具" 0 次浏览 0 次分享 0 次下载大多数电子辅助信息文件无需订阅 ACS Web Editions 即可获取。这些文件可按文章下载，用于研究用途（如果相关文章链接了公共使用许可，则该许可可能允许其他用途）。如需其他用途，可通过 RightsLink 许可系统 http://pubs.acs.org/page/copyright/permissions.html 向 ACS 申请许可。发表本研究的文章处理费由高等教育人事改进协调会（CAPES）资助（ROR标识符：00x0ma614）。本文尚未被其他出版物引用。

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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.