Dilip N Asthagiri Senior Computational Biomedical Scientist Contact asthagiridn@ornl.gov | 865.341.2176 All Publications Hydration Free Energies of Polypeptides from Popular Implicit Solvent Models versus All-Atom Simulation Results Based on Molecular Quasichemical Theory Thermal and concentration effects on 1H NMR relaxation of Gd3+-aqua using MD simulations and measurements Structural biology in the age of X-ray free-electron lasers and exascale computing All-Atom Biomolecular Simulation in the Exascale Era Theory and modeling of molecular modes in the NMR relaxation of fluids... MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition Polarizability Plays a Decisive Role in Modulating Association between Molecular Cations and Anions Influence of Charge Block Length on Conformation and Solution Behavior of Polyampholytes Effect of Nanoconfinement on NMR Relaxation of Heptane in Kerogen from Molecular Simulations and Measurements Key Links Curriculum Vitae ORCID Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Life Sciences and Engineering Group