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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… Click to show full abstract
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.
Keywords:
topology;
binding free;
relative binding;
dual topology;
free energy;
open source
Journal Title: Journal of Chemical Information and Modeling
Year Published: 2023
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Journal Title: Journal of Chemical Information and Modeling
Year Published: 2023
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!