305 citations · 1.7k across the 51 of their papers we have counts for
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Hydrated anions: From clusters to bulk solution with quasi-chemical theory
Diego T. Gomez, Lawrence R. Pratt, Dilipkumar N. Asthagiri +1
The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of…
Thermodynamics of Hydration from the Perspective of the Molecular Quasi-Chemical Theory of Solutions
Dilipkumar N. Asthagiri, Michael E. Paulaitis, Lawrence R. Pratt
The quasi-chemical organization of the potential distribution theorem -- molecular quasi-chemical theory (QCT) -- enables practical calculations and also provides a conceptual fram…
Hydration Mimicry by Membrane Ion Channels
Mangesh I. Chaudhari, Juan M. Vanegas, L. R. Pratt +2
Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if those protein channels provide environments similar to the aqueous solution hyd…
Quasi-Chemical Theory for Anion Hydration and Specific Ion Effects: Cl(aq) \emph{vs.} F(aq)
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Anion hydration is complicated by H-bond donation between neighboring water molecules in addition to H-bond donation to the anion. This situation can lead to competing structures f…
Long-Range Interactions Dominate the Inverse-Temperature Dependence of Polypeptide Hydration Free Energies
Dheeraj S. Tomar, Michael E. Paulaitis, Lawrence R. Pratt +1
Direct, all-atom calculations of the free energy of hydration of aqueous deca-alanine structures --- holistically including backbone and side-chain interactions together --- show t…
Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F) Anion Hydration
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as…