263 citations · 276 across the 5 of their papers we have counts for
5 papers
Extrapolating molecular dynamics simulations to zero time step and across thermodynamic space
Kush Coshic, Gerhard Hummer
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the…
Origin of entropy convergence in hydrophobic hydration and protein folding
Shekhar Garde, Gerhard Hummer, Angel E. Garcia +2
An information theory model is used to construct a molecular explanation why hydrophobic solvation entropies measured in calorimetry of protein unfolding converge at a common tempe…
Boundary Integral Methods for the Poisson Equation of Continuum Dielectric Solvation Models
L. R. Pratt, G. J. Tawa, G. Hummer +2
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary inte…
A Heuristic Molecular Model of Hydrophobic Interactions
G. Hummer, S. Garde, A. E. Garcia +2
Hydrophobic interactions provide driving forces for protein folding, membrane formation, and oil-water separation. Motivated by information theory, the poorly understood nonpolar s…
On the free energy of ionic hydration
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order p…