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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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, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough validation using advanced experimental techniques (such as mass spectrometry, electron microscopy, radiochemistry
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docking for ligand optimization • perform extensive molecular dynamics (MD) simulations (AMBER, NAMD, GROMACS) in fully hydrated lipid bilayer systems to replicate physiological conditions and assess
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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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Sorbonne Université SIS (Sciences, Ingénierie, Santé) | Palaiseau, le de France | France | 18 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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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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datasets across broad chemical space Evaluate models through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs
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learning methodology, electronic structure theory, and molecular dynamics methodology to simulate ultrafast chemical dynamics at surfaces and in materials. Your personal sphere of influence: As a university
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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