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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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these insights with larger-scale soil and plant models. Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and
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, the primary unit of chromatin, using classical all-atom molecular dynamics simulations. The nucleosome is composed of a double-stranded DNA fragment wrapped around a protein core consisting of eight histones
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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, molecular dynamics) to investigate physical properties and phenomena in nanomaterials. Analyze and interpret computational results; prepare high-quality manuscripts and research reports. Present research
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the mechanical behavior of these materials at the nanoscale. Subsequently, a molecular dynamics model will be developed to simulate the matrix–nanotube interaction, analyzing the effects of adhesion, orientation
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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
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receptor based on existing crystallographic data and perform molecular docking for ligand optimization • perform extensive molecular dynamics (MD) simulations (AMBER, NAMD, GROMACS) in fully hydrated
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optimization code used, particularly for automated transition state searches. • Perform molecular dynamics simulations to estimate thermodynamic/macroscopic properties. IPREM brings together over 300 staff
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with surface science. Experience with molecular dynamics simulations and at least basic knowledge of machine-learning approaches for atomistic modeling are highly desirable. Skills in Python and