Emilio Gallicchio
Affiliations: | 2013- | Brooklyn College of CUNY |
Area:
Models of Molecular RecognitionWebsite:
http://compmolbiophysbc.orgGoogle:
"Emilio Gallicchio"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Bruce J. Berne | grad student | 1996 | Columbia | |
| (Quantum dynamics in condensed phases by maximum entropy analytic continuation of euclidean time path integrals) | ||||
| Ronald M. Levy | post-doc | 1997-2000 | Rutgers, New Brunswick | |
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Publications
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| Sabanés Zariquiey F, Galvelis R, Gallicchio E, et al. (2024) Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of Chemical Information and Modeling. 64: 1481-1485 |
| Zariquiey FS, Galvelis R, Gallicchio E, et al. (2024) Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials. Arxiv |
| Khuttan S, Gallicchio E. (2024) What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling. Journal of Chemical Theory and Computation. 20: 1489-1501 |
| Eastman P, Galvelis R, Peláez RP, et al. (2023) OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The Journal of Physical Chemistry. B |
| Chen L, Wu Y, Wu C, et al. (2023) Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. Journal of Chemical Information and Modeling |
| Eastman P, Galvelis R, Peláez RP, et al. (2023) OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. Arxiv |
| Khuttan S, Azimi S, Wu JZ, et al. (2023) Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host-guest SAMPL9 blinded challenge. Physical Chemistry Chemical Physics : Pccp |
| Sabanés Zariquiey F, Pérez A, Majewski M, et al. (2023) Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. Journal of Chemical Information and Modeling. 63: 2438-2444 |
| Zariquiey FS, Pérez A, Majewski M, et al. (2023) Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. Arxiv |
| Gallicchio E. (2022) Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria. Methods in Molecular Biology (Clifton, N.J.). 2405: 303-334 |