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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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descriptors, molecular simulations, and machine learning, this PhD project seeks to predict ion-exchange isotherm parameters directly from molecular properties. These predictions will be integrated
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heavily relies on empirical determination of key model parameters. By combining protein structure descriptors, molecular simulations, and machine learning, this PhD project seeks to predict ion-exchange
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. The Department of Medical Biochemistry and Biophysics at Umeå University, Sweden, invites applicants for a two-year Postdoctoral fellowship in structural and molecular virology. The fellowship is expected to start
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electrocatalysts. Main Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic
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of CIMAP laboratory - Centre de recherche sur les ions, les matériaux et la photonique (Caen, France). She/he will be involved in research activities related to the SMILEI project (Storage of Molecular Ion
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. https://www.ars.usda.gov/pacific-west-area/wapato-wa/temperate-tree-fruit-and-vegetable-research/ Research Project: The selected participant will engage in cutting-edge research focusing on molecular
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cost of MD simulations by several orders of magnitude. Notable examples of our work in this area include Boltzmann Generators [1 ,2 ], Surrogate-model Assisted Molecular Dynamics [3 ], and Implicit
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research environment for biophysics. Our group combines molecular dynamics simulations with machine learning techniques to understand how proteins, biomembranes, and small drug-like molecules interact
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performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and