260 citations · 2.2k across the 37 of their papers we have counts for
4 papers · 1 filter
Molecular theories and simulation of ions and polar molecules in water
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify…
Hydrophobic Effects on a Molecular Scale
G. Hummer, S. Garde, A. E. García +2
A theoretical approach is developed to quantify hydrophobic hydration and interactions on a molecular scale, with the goal of gaining insight into the molecular origins of hydropho…
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
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic int…
Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids
Lawrence R. Pratt, Shekhar Garde, Gerhard Hummer
Recent progress on molecular theories of hydration of nonpolar solutes in aqueous solution has led to new ways of thinking about the old issue of free, or "available," volume in li…