Emilio Gallicchio

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 39

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

Journal of chemical theory and computation

The Journal of organic chemistry

Columbia University (PHD)

This page only lists publications with an associated author ORCID identifier.

Education History

Columbia University Aug 27 1991 - Sep 01 1996

United States

PHD :: Chemistry

Publications

Sheenam Khuttan, Emilio Gallicchio
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 (3) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Sheenam Khuttan, Emilio Gallicchio
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 (2024)
Sheenam Khuttan, Emilio Gallicchio
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 (3) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Sheenam Khuttan, Emilio Gallicchio
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 (3) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
John-Charles Baucom, Nana B Agyemang, Theresa Trelles, Emilio Gallicchio, Ryan P Murelli
Studies on the Configurational Stability of Tropolone-Ketone-, Ester-, and Aldehyde-Based Chiral Axes. The Journal of organic chemistry 89 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B (2023)
Lieyang Chen, Yujie Wu, Chuanjie Wu, Ana Silveira, Woody Sherman, Huafeng Xu, Emilio Gallicchio
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. Journal of chemical information and modeling (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B (2023)
Lieyang Chen, Yujie Wu, Chuanjie Wu, Ana Silveira, Woody Sherman, Huafeng Xu, Emilio Gallicchio
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. Journal of chemical information and modeling 64 (1) (2023)
John-Charles Baucom, Nana B Agyemang, Theresa Trelles, Emilio Gallicchio, Ryan P Murelli
Studies on the Configurational Stability of Tropolone-Ketone-, Ester-, and Aldehyde-Based Chiral Axes. The Journal of organic chemistry (2023)
Lieyang Chen, Yujie Wu, Chuanjie Wu, Ana Silveira, Woody Sherman, Huafeng Xu, Emilio Gallicchio
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. Journal of chemical information and modeling 64 (1) (2023)
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski, Emilio Gallicchio, Gianni De Fabritiis
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. Journal of chemical information and modeling (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Lieyang Chen, Yujie Wu, Chuanjie Wu, Ana Silveira, Woody Sherman, Huafeng Xu, Emilio Gallicchio
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. Journal of chemical information and modeling 64 (1) (2023)
Solmaz Azimi, Sheenam Khuttan, Joe Z Wu, Rajat Kumar Pal, Emilio Gallicchio
Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. Journal of chemical information and modeling 62 (2) (2022)
Solmaz Azimi, Joe Z Wu, Sheenam Khuttan, Tom Kurtzman, Nanjie Deng, Emilio Gallicchio
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge. Journal of computer-aided molecular design 36 (1) (2022)
Sheenam Khuttan, Solmaz Azimi, Joe Z Wu, Emilio Gallicchio
Alchemical transformations for concerted hydration free energy estimation with explicit solvation. The Journal of chemical physics 154 (5) (2021)
Joe Z Wu, Solmaz Azimi, Sheenam Khuttan, Nanjie Deng, Emilio Gallicchio
Alchemical Transfer Approach to Absolute Binding Free Energy Estimation. Journal of chemical theory and computation 17 (6) (2021)
Jeffrey Cruz, Lauren Wickstrom, Danzhou Yang, Emilio Gallicchio, Nanjie Deng
Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites. Journal of chemical theory and computation 16 (4) (2020)
Arghya Chakravorty, Emilio Gallicchio, Emil Alexov
A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry. Journal of computational chemistry 40 (12) (2019)
Rajat Kumar Pal, Satishkumar Gadhiya, Steven Ramsey, Pierpaolo Cordone, Lauren Wickstrom, Wayne W Harding, Tom Kurtzman, Emilio Gallicchio
Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes. PloS one 14 (9) (2019)
Junchao Xia, William Flynn, Emilio Gallicchio, Keith Uplinger, Jonathan D Armstrong, Stefano Forli, Arthur J Olson, Ronald M Levy
Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network. Journal of chemical information and modeling 59 (4) (2019)
Rajat K Pal, Emilio Gallicchio
Perturbation potentials to overcome order/disorder transitions in alchemical binding free energy calculations. The Journal of chemical physics 151 (12) (2019)
Peng He, Sheila Sarkar, Emilio Gallicchio, Tom Kurtzman, Lauren Wickstrom
Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin. The journal of physical chemistry. B 123 (40) (2019)
Denise Kilburg, Emilio Gallicchio
Analytical Model of the Free Energy of Alchemical Molecular Binding. Journal of chemical theory and computation 14 (12) (2018)
Baofeng Zhang, Denise Kilburg, Peter Eastman, Vijay S Pande, Emilio Gallicchio
Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units. Journal of computational chemistry 38 (10) (2017)
Rajat Kumar Pal, Kamran Haider, Divya Kaur, William Flynn, Junchao Xia, Ronald M Levy, Tetiana Taran, Lauren Wickstrom, Tom Kurtzman, Emilio Gallicchio
A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge. Journal of computer-aided molecular design 31 (1) (2016)

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Publication Activity (10 Years)

Top Topics

Top Venues

Emilio Gallicchio