Emilio Gallicchio
- OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
2023/10/04 by Peter Eastman, Raimondas Galvelis, Eastman, Peter +44 · 25 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Decision Sciences · #Machine Learning in Materials Science #Protein Structure and Dynamics #Scientific Computing and Data Management
- OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
2023/12/28 by Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22 · 1 voice · 24 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Enzyme Structure and Function #Machine Learning in Materials Science #Protein Structure and Dynamics
- Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
2024/01/29 by Francesc Sabanés Zariquiey, Raimondas Galvelis, Zariquiey, Francesc Sabanes +9 · 4 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Physical sciences #Monoclonal and Polyclonal Antibodies Research #Quantitative Methods (q-bio.QM) #vaccines and immunoinformatics approaches
- Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method
2021/07/12 by Solmaz Azimi, Azimi, Solmaz, Sheenam Khuttan +7 · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Engineering · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #DNA and Nucleic Acid Chemistry #FOS: Physical sciences #Molecular Junctions and Nanostructures
- The AGBNP2 Implicit Solvation Model
2009/03/17 by Emilio Gallicchio, Gallicchio, Emilio, Kristina A. Paris +3 · 1 citation
Computer Science · #Biomolecules (q-bio.BM) #Distributed and Parallel Computing Systems #FOS: Biological sciences
- What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling
2023/10/22 by Sheenam Khuttan, Emilio Gallicchio, Khuttan, Sheenam +1 · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics