Dilip Asthagiri Senior Computational Biomedical Scientist Contact 865.341.2176 | ASTHAGIRIDN@ORNL.GOV 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 Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities Consequences of the failure of equipartition for the p–V behavior of liquid water and the hydration free energy components of a small protein Ensemble Simulations on Leadership Computing Systems Molecular Modes Elucidate the Nuclear Magnetic Resonance Relaxation of Viscous Fluids 91°µÍø's Strategic Research and Development Insights for Digital Twins 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 Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Life Sciences and Engineering Group
