Alchemical Free Energy Calculations on Membrane-Associated

The energetics and ion coupling of cholesterol transport through Patched1

Protein–Ligand Binding Free Energy Calculations with FEP+

QligFEP: an automated workflow for small molecule free energy calculations in Q, Journal of Cheminformatics

A thermodynamic cycle for free energy calculation. AB, A′B and A, A′

Structural and thermodynamic framework for PIEZO1 modulation by small molecules

Computational biomolecular dynamics - Research Projects

Biomedicines, Free Full-Text

Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery

Protein–Ligand Binding Free Energy Calculations with FEP+

Free Energy Calculations for Protein–Ligand Binding Prediction

Evaluating the use of absolute binding free energy in the fragment optimisation process

Evaluating the use of absolute binding free energy in the fragment optimisation process

High-throughput molecular dynamics-based alchemical free energy calculations for predicting the binding free energy change associated with the common mutations in the spike receptor-binding domain of SARS-CoV-2