Emilio Gallicchio

According to our database1, Emilio Gallicchio authored at least 22 papers between 1993 and 2019.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.



In proceedings 
PhD thesis 


Online presence:

On csauthors.net:


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

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

Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
J. Comput. Aided Mol. Des., 2016

Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis.
J. Comput. Chem., 2015

BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
J. Comput. Aided Mol. Des., 2015

Asynchronous replica exchange software for grid and heterogeneous computing.
Comput. Phys. Commun., 2015

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.
J. Comput. Aided Mol. Des., 2014

A framework for flexible and scalable replica-exchange on production distributed CI.
Proceedings of the Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013

Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).
J. Comput. Aided Mol. Des., 2012

Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting.
J. Comput. Chem., 2010

Asynchronous replica exchange for molecular simulations.
J. Comput. Chem., 2008

Salsa: Scalable Asynchronous Replica Exchange for Parallel Molecular Dynamics Applications.
Proceedings of the 2006 International Conference on Parallel Processing (ICPP 2006), 2006

Integrated Modeling Program, Applied Chemical Theory (IMPACT).
J. Comput. Chem., 2005

AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
J. Comput. Chem., 2004

The Rutgers Computational Grid: A Distributed Linux PC Cluster.
Clust. Comput., 2003

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

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

FORTRAN routine to compute Born-Oppenheimer potential energy curves directly from spectroscopic data.
J. Comput. Chem., 1993