Emilio Gallicchio

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The Graduate Center, CUNY

United States

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Recent Grants

Grant: Close

CAREER: CDS&E: Theory, Models and Computer Simulation of Molecular Recognition Processes

Open Date: 2018-09-01

Close Date: 2023-08-31

Grant: Close

SI2-SSE: High-Performance Software for Large-Scale Modeling of Binding Equilibria

Open Date: 2014-08-01

Close Date: 2016-07-31

Articles (16)

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2025

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2021

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2021

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2021

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2020

Collaborators (5)

Solmaz Azimi

Research Assistant and Adjunct Lecturer

Brooklyn College

UNITED STATES

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Peter Eastman

Stanford University

UNITED STATES

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Ryan P. Murelli

Brooklyn College

UNITED STATES

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Stephen Farr

University of Edinburgh

UNITED KINGDOM

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Huafeng Xu

Chief Executive Officer

Atommap Corporation

UNITED STATES

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Emilio Gallicchio

Research Interests

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Recent Grants

Articles (16)

Deconstruction of Desacetamidocolchicine’s B Ring Reveals a Class 3 Atropisomeric AC Ring with Tubulin Binding Properties

Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer Method with Coordinate Swapping

Potential distribution theory of alchemical transfer

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials

What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling

Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands

Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations

Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series

Studies on the Configurational Stability of Tropolone-Ketone-, Ester-, and Aldehyde-Based Chiral Axes

Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method

Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge

Alchemical Transfer Approach to Absolute Binding Free Energy Estimation

New tetrahydroisoquinoline-based D3R ligands with an o-xylenyl linker motif

Alchemical transformations for concerted hydration free energy estimation with explicit solvation

Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites

Collaborators (5)

Solmaz Azimi

Peter Eastman

Ryan P. Murelli

Stephen Farr

Huafeng Xu

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