208 citations · 647 across the 42 of their papers we have counts for
43 papers
Large integration time-step in molecular dynamics simulation artificially enhances the strength of hydrophobic interaction
Dilipkumar N. Asthagiri
Molecular dynamics simulations are used to compute the potential of mean force (PMF) between two united-atom methane molecules at several temperatures and integration time-steps. A…
Theory and modeling of molecular modes in the NMR relaxation of fluids
Thiago J. Pinheiro dos Santos, Betul Orcan-Ekmekci, Walter G. Chapman +2
Traditional theories of the NMR autocorrelation function for intramolecular dipole pairs assume single-exponential decay, yet the calculated autocorrelation of realistic systems di…
Equilibration between Translational and Rotational Modes in Molecular Dynamics Simulations of Rigid Water Requires a Smaller Integration Time-Step Than Often Used
Dilipkumar N. Asthagiri, Thomas L. Beck
In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step for integrating the equations of m…
Polarizability Plays a Decisive Role in Modulating Association Between Molecular Cations and Anions
Chase E. Herman, Arjun Valiya Parambathu, D. N. Asthagiri +1
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely under…
Effect of Nano-Confinement on NMR Relaxation of Heptane in Kerogen from MD Simulations and Measurements
Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki +2
Kerogen-rich shale reservoirs will play a key role during the energy transition, yet the effects of nano-confinement on the NMR relaxation of hydrocarbons in kerogen are poorly und…
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…