Area of research
Molecular Biology · Pollution
Research interest
Research interests include Computer science, Molecular dynamics, Binding affinities, Sampling (signal processing), Statistical physics, and Affinities.
Expanded Functionality and Portability for the Colvars Library
Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning
Chasing collective variables using temporal data-driven strategies
A Rigorous Framework for Calculating Protein–Protein Binding Affinities in Membranes
Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations
Enhancing sampling with free-energy calculations
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls
Hazardous Shortcuts in Standard Binding Free Energy Calculations
When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy
Promoting transparency and reproducibility in enhanced molecular simulations