TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

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 thoroughl...

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Veröffentlicht in:	Journal of chemical information and modeling 2023-02, Vol.63 (3), p.718-724
Hauptverfasser:	Bieniek, Mateusz K., Wade, Alexander D., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Format:	Artikel
Sprache:	eng
Schlagworte:	Application Note Binding Binding energy Chemistry Computer Science Drug Discovery Free energy Freeware Mathematical analysis Molecular dynamics Molecular Dynamics Simulation Open source software Pharmacology & Pharmacy Software Thermodynamics Topology
Online-Zugang:	Volltext
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