Accurate Binding Free Energy Method from End-State MD Simulations
Ebru Akkus, Ömer Tayfuroğlu, Müslüm Yıldız, Abdulkadır Kocak
Abstract
= 0.87-0.88 to the experimental binding free energies, outperforming current end-state methods with reduced computational cost. The method also allows us to compare BFEs of ligands with different scaffolds. The code is available free of charge (documentation and test files) at https://github.com/otayfuroglu/deepQM.
Topics & Concepts
Energy (signal processing)State (computer science)Computer scienceChemistryStatistical physicsAlgorithmMathematicsStatisticsPhysicsAdvancements in Semiconductor Devices and Circuit DesignMachine Learning in Materials ScienceLow-power high-performance VLSI design