12 citations · 12 across the 3 of their papers we have counts for
8 papers
Concentration dependence of the Flory-Huggins interaction parameter in aqueous solutions of capped PEO chains
M. I. Chaudhari, L. R. Pratt, M. E. Paulaitis
The dependence on volume fraction of the Flory-Huggins describing the free energy of mixing of polymers in water is obtained by exploiting the c…
Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water
M. I. Chaudhari, L. R. Pratt, M. E. Paulaitis
Parallel-tempering MD results for a CH(CH-O-CH)CH chain in water are exploited as a data-base for analysis of collective structural characteristics of the PEO g…
Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule
D. Sabo, D. Jiao, S. Varma +2
Quasi-chemical theory applied to ion hydration combines statistical mechanical theory, electronic structure calculations, and molecular simulation, disciplines which are individual…
Construction of Simulation Wavefunctions for Aqueous Species: D3O+
M. A. Gomez, L. R. Pratt
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stil…
Hydrolysis of ferric ion in water and conformational equilibrium
Richard L. Martin, P. Jeffrey Hay, Lawrence R. Pratt
Reported here are results of theoretical calculations on the hexaaquoferric complex and deprotonated products to investigate the molecular mechanisms of hydrolysis of ferric ion in…
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…