Fundamental concepts of relative binding Free Energy Perturbation (FEP) calculations

The second video in our Molecular Modeling Fundamentals educational series explains terms associated with Free Energy Perturbation and the calculations behind how FEP predicts binding affinity using the small molecule relative binding FEP method. Fundamental concepts of relative binding Free Energy Perturbation (FEP) calculations 00:00 Welcome 00:12 What is FEP? 00:39 The purpose of delta G calculations 01:16 Alchemical transformations 01:43 Calculating binding affinity 03:10 Relative binding FEP demonstration 03:45 Free energy landscapes and lambda windows 04:14 Dual topology 04:41 Schrödinger's FEP+ technology 04:53 Single-edge(SE) and cycle-closure(CC) FEP+ 05:41 FEP+ methods, workflows, and applications 05:58 Further learning and video summary Schrödinger online certification course: Free energy calculations for drug design with FEP+: https://newsite.schrodinger.com/life-... Case study: High precision, computationally-guided discovery of highly selective Wee1 inhibitors for the treatment of solid tumors: https://newsite.schrodinger.com/life-... Request a free Schrödinger website account here: https://www.schrodinger.com/request-a...