Quico Sabanés
@qsabanes.bsky.social
In a love-hate relationship with free energy calculations. In a love-love relationship with cats
CompChem @acellera.com
CompChem @acellera.com
Happy to share our newest preprint!: QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials.
arxiv.org/abs/2501.01811
arxiv.org/abs/2501.01811
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continu...
arxiv.org
January 7, 2025 at 12:05 PM
Happy to share our newest preprint!: QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials.
arxiv.org/abs/2501.01811
arxiv.org/abs/2501.01811
For making nice molecular dynamics videos: should I go the blender route, vmd or is there something nice open source I should try?
November 18, 2024 at 8:43 PM
For making nice molecular dynamics videos: should I go the blender route, vmd or is there something nice open source I should try?