Origin of entropy convergence in hydrophobic hydration and protein folding

Shekhar Garde, Gerhard Hummer, Angel E. Garcia +2

Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids

Lawrence R. Pratt, Shekhar Garde, Gerhard Hummer

BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images

Pilar Cossio, David Rohr, Fabio Baruffa +3

Coarse Nonlinear Dynamics and Metastability of Filling-Emptying Transitions: Water in Carbon Nanotubes

Saravanapriyan Sriraman, Ioannis G. Kevrekidis, Gerhard Hummer

Identification and Analysis of Transition and Metastable Markov States

Linda Martini, Adam Kells, Gerhard Hummer +2

"The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions"

Gerhard Hummer

Bayesian ensemble refinement by replica simulations and reweighting

Gerhard Hummer, Jürgen Köfinger

Pressure Calculation in Polar and Charged Systems using Ewald Summation: Results for the Extended Simple Point Charge Model of Water

Gerhard Hummer, Niels Grønbech-Jensen, Martin Neumann

Cross-validation tests for cryo-EM maps using an independent particle set

Sebastian Ortiz, Luka Stanisic, Boris A Rodriguez +3

The paper introduces a cross‑validation approach for cryo‑EM 3D map reconstruction that uses an independent set of particles to monitor map probability during refinement, helping t…

Exploration of Effective Potential Landscapes using Coarse Reverse Integration

Thomas A. Frewen, Gerhard Hummer, Ioannis G. Kevrekidis

Coarse Molecular Dynamics of a Peptide Fragment: Free Energy, Kinetics, and Long-Time Dynamics Computations

Gerhard Hummer, Ioannis G. Kevrekidis

Hydrodynamics of Diffusion in Lipid Membrane Simulations

Martin Vögele, Jürgen Köfinger, Gerhard Hummer

Electrostatic potential of a homogeneously charged square and cube in two and three dimensions

Gerhard Hummer

Ion Pair Potentials-of-Mean-Force in Water

Lawrence R. Pratt, Gerhard Hummer, Angel E. Garcia

The hydration free energy of water

Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia

Molecular theories and simulation of ions and polar molecules in water

Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia

Pair diffusion, hydrodynamic interactions, and available volume in dense fluids

Jeetain Mittal, Gerhard Hummer

The Hydration Number of Li+ in Liquid Water

Susan B. Rempe, Lawrence R. Pratt, Gerhard Hummer +3

A one-dimensional dipole lattice model for water in narrow nanopores

Jürgen Köfinger, Gerhard Hummer, Christoph Dellago

Layering and position-dependent diffusive dynamics of confined fluids

Jeetain Mittal, Thomas M. Truskett, Jeffrey R. Errington +1

Kinetics and mechanism of proton transport across membrane nanopores

Christoph Dellago, Gerhard Hummer

Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies

Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia

Artificial Intelligence Assists Discovery of Reaction Coordinates and Mechanisms from Molecular Dynamics Simulations

Hendrik Jung, Roberto Covino, Gerhard Hummer

Peptide Folding Kinetics from Replica Exchange Molecular Dynamics

Nicolae-Viorel Buchete, Gerhard Hummer

On the free energy of ionic hydration

Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia

Electrostatic potentials and free energies of solvation of polar and charged molecules

Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia +2