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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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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