Emilio Gallicchio
Orcid: 0000-0002-2606-4913
According to our database1,
Emilio Gallicchio
authored at least 29 papers
between 1993 and 2024.
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Bibliography
2024
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials.
J. Chem. Inf. Model., March, 2024
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands.
J. Chem. Inf. Model., January, 2024
2023
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
J. Chem. Inf. Model., April, 2023
2022
Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method.
J. Chem. Inf. Model., 2022
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge.
J. Comput. Aided Mol. Des., 2022
2019
Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network.
J. Chem. Inf. Model., 2019
A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry.
J. Comput. Chem., 2019
2017
Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.
J. Comput. Chem., 2017
Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
J. Comput. Aided Mol. Des., 2017
A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
J. Comput. Aided Mol. Des., 2017
2016
Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
J. Comput. Aided Mol. Des., 2016
2015
Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis.
J. Comput. Chem., 2015
J. Comput. Aided Mol. Des., 2015
Comput. Phys. Commun., 2015
2014
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.
J. Comput. Aided Mol. Des., 2014
2013
Proceedings of the Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013
2012
Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).
J. Comput. Aided Mol. Des., 2012
The anatomy of successful ECSS projects: lessons of supporting high-throughput high-performance ensembles on XSEDE.
Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment, 2012
2010
Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting.
J. Comput. Chem., 2010
2008
2006
Salsa: Scalable Asynchronous Replica Exchange for Parallel Molecular Dynamics Applications.
Proceedings of the 2006 International Conference on Parallel Processing (ICPP 2006), 2006
2005
J. Comput. Chem., 2005
2004
AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
J. Comput. Chem., 2004
2003
2002
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
J. Comput. Chem., 2002
2001
Solvent models for protein-ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations.
J. Comput. Chem., 2001
The Rutgers Computational Grid Based on Linux PC Cluster.
Proceedings of the Tenth SIAM Conference on Parallel Processing for Scientific Computing, 2001
1993
FORTRAN routine to compute Born-Oppenheimer potential energy curves directly from spectroscopic data.
J. Comput. Chem., 1993