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individual, that will study the structure and functional dynamics of the bacterial lipopolysaccharide transport system using DEER and continuous wave EPR spectroscopies, molecular dynamics simulations, and
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. Advanced programming skills, particularly in Python. Experience with computational approaches to protein folding welcome. Familiarity with molecular dynamics simulation tools such as GROMACS welcome. A solid
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preferred, but not required) are desired. Experiences with catalysis (biological, homogeneous, or heterogeneous), excited-state simulation methods, multiscale simulations (broadly defined), molecular dynamics
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will involve applying multiple time-dependent electronic structure and nonadiabatic dynamic methods to model the CISS effect in molecular systems. Method development, potentially in the realm of time
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intelligence is preferred. Accompanying Knowledge, Skills, Abilities and Competencies The candidate should have excellent abilities in molecular modeling and simulations (molecular dynamics or Monte Carlo
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., Science 380, 1048 (2023), Quantum simulator to emulate lower-dimensional molecular structure.
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models that include these mechanisms. The postdoc will develop biologically-constrained machine learning–based model discovery pipelines to derive interpretable surrogate ODE/PDE models from simulated ABM
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thin films possessing the desired magnitude and direction of the polarization. The successful candidate will perform atomistic simulations, using both density functional theory and classical molecular
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Sciences Division (CSD), Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). The postdoc will perform molecular dynamics simulations, statistical mechanics (e.g., rate theory) and
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Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences | Poland | 6 days ago
properties and a variety of potential applications. Application of the molecular dynamics methods combined with the approach based on the thermodynamic models of multicharged surfactant adsorption can provide