Publications
2020 November 23
Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models
2020 November 21
Docking-based identification of small-molecule binding sites at protein-protein interfaces
2020 November 20
Known Evolutionary Paths Are Accessible to Engineered ß-Lactamases Having Altered Protein Motions at the Timescale of Catalytic Turnover
2020 November 17
AquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of buried Water Molecules in Proteins
2020 November 1
Molywood: streamlining the desing and rendering of molecular movies
2020 October 17
Predicting Antibody Neutralization Efficacy in Hypermutated Epitopes Using Monte Carlo Simulations
2020 September 29
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs
2020 August 28
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs
2020 August 10
Exploring the Conformational Landscape of Bioactive Small Molecules
2020 August 6
Bioactive Conformational Ensemble Server and Database. A Public Framework toSpeed Up In SilicoDrug Discovery
