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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 dynamics (MD) simulation tools and AI-driven approaches. The role also builds a systematic design platform that integrates reporter and preclinical data in close collaboration with experimental
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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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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
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Development and application of new methods for studying allosteric regulation in chaperone complexes
methods and models for the study and simulation of protein folding processes; in the development and application of coarse-grained models for the study of the dynamics of single proteins and complexes; in
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nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-artc omputational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics
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Carlo and Molecular Dynamics simulations will also be carried out to reveal the competing kinetic pathways at the growth front. The experimental part will use multiple experimental methods, including but
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Sorbonne Université SIS (Sciences, Ingénierie, Santé) | Palaiseau, le de France | France | 9 days ago
employ a 3D dynamical model called a Cloud-Resolving Model (CRM). It is a non-hydrostatic atmospheric model simulating a rather small, local domain (a few hundred kilometers across, to be compared
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datasets across broad chemical space Evaluate models through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs