Emilio Gallicchio

Best Publications

• Integrated Modeling Program, Applied Chemical Theory (IMPACT).

  Jay L. Banks;Hege S. Beard;Yixiang X. Cao;Art E. Cho

  1609
  Citations

• Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation

  E. Gallicchio;and M. M. Kubo;R. M. Levy

  430
  Citations

• AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.

  Emilio Gallicchio;Ronald M. Levy

  403
  Citations

• OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

  Unknown

  365
  Citations

• COMPUTER SIMULATIONS WITH EXPLICIT SOLVENT: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects

  Ronald M. Levy;Emilio Gallicchio

  343
  Citations

• On the nonpolar hydration free energy of proteins: Surface area and continuum solvent models for the solute-solvent interaction energy

  Ronald M Levy;Linda Y Zhang;Emilio Gallicchio;Anthony K Felts

  338
  Citations

• The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators

  Emilio Gallicchio;Linda Yu Zhang;Ronald M. Levy

  303
  Citations

• Temperature weighted histogram analysis method, replica exchange, and transition paths.

  Emilio Gallicchio;Michael Andrec;and Anthony K. Felts;Ronald M. Levy

  220
  Citations

• Theory of binless multi-state free energy estimation with applications to protein-ligand binding.

  Zhiqiang Tan;Emilio Gallicchio;Mauro Lapelosa;Ronald M. Levy

  199
  Citations

• The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.

  Emilio Gallicchio;Mauro Lapelosa;Ronald M. Levy

  189
  Citations

• Entropy−Enthalpy Compensation in Solvation and Ligand Binding Revisited

  Emilio Gallicchio;and Masahito Mogami Kubo;Ronald M. Levy

  187
  Citations

• Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the OPLS all-atom force field and the Surface Generalized Born solvent model.

  Anthony K. Felts;Emilio Gallicchio;Anders Wallqvist;Ronald M. Levy

  178
  Citations

• Protein folding pathways from replica exchange simulations and a kinetic network model

  Michael Andrec;Anthony K. Felts;Emilio Gallicchio;Ronald M. Levy

  172
  Citations

• Free energy surfaces of β‐hairpin and α‐helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model

  Anthony K. Felts;Yuichi Harano;Emilio Gallicchio;Ronald M. Levy

  171
  Citations

• Solvent models for protein–ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations

  Linda Yu Zhang;Emilio Gallicchio;Richard A. Friesner;Ronald M. Levy

  165
  Citations

• The AGBNP2 Implicit Solvation Model.

  Emilio Gallicchio;Kristina Paris;Ronald M. Levy

  149
  Citations

• Recent theoretical and computational advances for modeling protein-ligand binding affinities.

  Emilio Gallicchio;Ronald M. Levy

  133
  Citations

• Simulating replica exchange simulations of protein folding with a kinetic network model

  Weihua Zheng;Michael Andrec;Emilio Gallicchio;Ronald M. Levy

  126
  Citations

• A Model for Studying Drying at Hydrophobic Interfaces: Structural and Thermodynamic Properties†

  Anders Wallqvist;and Emilio Gallicchio;Ronald M. Levy

  120
  Citations

• On the calculation of dynamical properties of solvated electrons by maximum entropy analytic continuation of path integral Monte Carlo data

  E. Gallicchio;B. J. Berne

  110
  Citations