TIES 2.0：具有 Web 门户的双拓扑开源相对结合自由能构建器。

Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.

School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.

J Chem Inf Model. 2023 Feb 13;63(3):718-724. doi: 10.1021/acs.jcim.2c01596. Epub 2023 Jan 31.

Relative binding free energy (RBFE) calculations are widely used to aid the process of drug discovery. TIES, Thermodynamic Integration with Enhanced Sampling, is a dual-topology approach to RBFE calculations with support for NAMD and OpenMM molecular dynamics engines. The software has been thoroughly validated on publicly available datasets. Here we describe the open source software along with a web portal (https://ccs-ties.org) that enables users to perform such calculations correctly and rapidly.

相对结合自由能 (RBFE) 计算被广泛用于辅助药物发现过程。TIES（热集成增强采样）是一种用于 RBFE 计算的双重拓扑方法，支持 NAMD 和 OpenMM 分子动力学引擎。该软件已在公开数据集上进行了全面验证。在这里，我们将描述开源软件以及一个网络门户（https://ccs-ties.org），该门户使用户能够正确快速地执行此类计算。