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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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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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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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solutions, protein solutions, charged colloid solutions, and even low-molecular mass salt species. This research opportunity involves phase diagram, structure, and dynamics of polyelectrolyte solutions and
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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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). DOI: 10.1021/acs.jpcc.7b07769 Modeling; Simulation; Computational Chemistry; Molecular Dynamics; Coarse-Grained Modeling; Soft Materials; Polymer Dynamics; Polymer Glasses; Polymer Composites; Colloids
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are structurally and chemically characterized using standard analytical techniques and are modeled using molecular simulations. Techniques used to structurally and chemically characterize the sorbent materials
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molecular dynamic calculations) will be needed to develop these types of models. Some of the complex material systems of interest are metallic glasses, nanocrystalline metals, hydrogen storage materials