Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
Uncertainty quantification in classical molecular dynamics
S Wan, RC Sinclair… - … Transactions of the …, 2021 - royalsocietypublishing.org
Molecular dynamics simulation is now a widespread approach for understanding complex
systems on the atomistic scale. It finds applications from physics and chemistry to …
systems on the atomistic scale. It finds applications from physics and chemistry to …
ACES: optimized alchemically enhanced sampling
We present an alchemical enhanced sampling (ACES) method implemented in the GPU-
accelerated AMBER free energy MD engine. The methods hinges on the creation of an …
accelerated AMBER free energy MD engine. The methods hinges on the creation of an …
Recent developments in free energy calculations for drug discovery
The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions
Alchemical relative binding free energy calculations have recently found important
applications in drug optimization. A series of congeneric compounds are generated from a …
applications in drug optimization. A series of congeneric compounds are generated from a …
Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses
Protein mutations occur frequently in biological systems, which may impact, for example, the
binding of drugs to their targets through impairing the critical H-bonds, changing the …
binding of drugs to their targets through impairing the critical H-bonds, changing the …
Large scale study of ligand–protein relative binding free energy calculations: actionable predictions from statistically robust protocols
AP Bhati, PV Coveney - Journal of Chemical Theory and …, 2022 - ACS Publications
The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …
role in the drug discovery process as well as in personalized medicine. Of considerable …
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high …
The race to meet the challenges of the global pandemic has served as a reminder that the
existing drug discovery process is expensive, inefficient and slow. There is a major …
existing drug discovery process is expensive, inefficient and slow. There is a major …
Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation
Predicting relative protein–ligand binding affinities is a central pillar of lead optimization
efforts in structure-based drug design. The site identification by ligand competitive saturation …
efforts in structure-based drug design. The site identification by ligand competitive saturation …
Computational studies of protein–drug binding affinity changes upon mutations in the drug target
R Friedman - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Mutations that lead to drug resistance limit the efficacy of antibiotics, antiviral drugs, targeted
cancer therapies, and other treatments. Accurately calculating protein–drug binding affinity …
cancer therapies, and other treatments. Accurately calculating protein–drug binding affinity …