6 papers · 1 filter
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 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…
Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase
Ajay Muralidharan, Mangesh I. Chaudhari, Lawrence R. Pratt +1
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer…
Statistical analyses of hydrophobic interactions: A mini-review
L. R. Pratt, Mangesh I. Chaudhari, Susan B. Rempe
This review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. Firstly, the _inve…
Molecular-scale Description of SPAN80 Desorption from the Squalane-Water Interface
L. Tan, L. R. Pratt, M. I. Chaudhari
Extensive all-atom molecular dynamics calculations on the water-squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at K, are analyzed for the…
Microstructures of capped ethylene oxide oligomers in water and n-hexane
Mangesh I. Chaudhari, Lawrence R. Pratt
This report documents microstructural features of CH3(CH2-O-CH2)mCH3 dissolved in water and n-hexane for m = 11, 21, and 31. Probability densities for end-to-end distance, and the…