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

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Antibodies Antigens Docking Drug Repurposing Enzyme Directed Evolution Enzyme profiling Induced fit MD MM/QM Molecular Dynamics PELE PELE-DNA/RNA Peptides PPI RNA Software Development Target Profiling