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RAP opportunity at National Institute of Standards and Technology NIST Models and Protocols for Accelerated Simulations of Molecular Interactions and Dynamics Location Information Technology
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to this information offers unique possibilities for the development and validation of the next generation of models of molecular interface formation on multiple scales, ranging from molecular dynamics simulations
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and other complex fluids using molecular simulations. In order to make these simulations more computationally feasible, development of coarse-grained models and new Monte Carlo or molecular dynamics
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Description Molecular modeling (i.e., Monte Carlo and molecular dynamics methods) are becoming computationally-accessible for large-scale simulations of various thermophysical and mechanical properties
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in bulk and under confinement, phase transitions, metastable liquids, and protein aggregation. key words Computational chemistry; Molecular dynamics; Molecular simulation; Monte Carlo; Phase transition
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/Alcohol Mixtures: Using Molecular Simulation to Probe Energetics, Structure and Dynamics. Kevin R. Hinkle and Frederick R. Phelan Jr., Journal of Physical Chemistry C, 121 (41), pp. 22926–22938, (2017
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responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics
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mechanics (Monte Carlo or molecular dynamics simulation, calculation of virial coefficients from intermolecular potentials, etc.) can be used to supply data where experiments are infeasible or unavailable
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collaboration with the Ahn lab, we carried out molecular dynamics (MD) simulations of inactive and active states of ERK2, each extended out to 360 µs of total sampling [3,4]. The findings revealed differential
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Learning Interatomic Potentials; Molecular Dynamics; Atomic Vibrations; Lattice Dynamics Eligibility citizenship Open to U.S. citizens level Open to Postdoctoral applicants Stipend Base Stipend Travel