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Showing 1 to 3 of 3 for “"Energy perturbation method"”.
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Monte Carlo Simulation Methods for Studying the Thermodynamics of Ligand Binding & Transfer Processes in Biomolecules
… and application of Monte Carlo (MC) simulation methods for studying complex ligand binding equilibria which can also involve conformational changes. The simulated systems were described by microstates within a continuum electrostatics/molecular mechanics (CE/MM) model of the receptor-ligand …
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Multiscale Modeling of the Mechanical Behavior of Clay
… pairs of primary clay particles using a free energy perturbation method. We compare results for two commonly occurring clay minerals, illite and Na-smectite, both with 2:1 sheet structures, and nanotubular imogolite (1:1). Illite particles exhibit a well-defined potential well at 11 Å …
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Reducing turbulence- and transition-driven uncertainty in aerothermodynamic heating predictions for blunt-bodied reentry vehicles
Turbulent boundary layers approximating those found on the NASA Orion Multi-Purpose Crew Vehicle (MPCV) thermal protection system during atmospheric reentry from the International Space Station have been studied by direct numerical simulation, with the ultimate goal of reducing aerothermodynamic …