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compositions of these materials with potential adsorption properties for simulants of toxic agents or catalytic properties of interest for degradation action, a molecular modeling approach based on density
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. Using all-atom molecular dynamics simulations and enhanced sampling techniques, the project will investigate how S-glutathionylation modulates nucleosome structure and dynamics, alone and in combination
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technology. Development of cutting edge foundation models for protein design, small molecule property prediction, or protein function prediction Data generation and curation, including molecular simulation and
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for 2 years You will lead and manage your own research within the project, developing and applying advanced electronic structure and molecular simulation methods. The work will involve transition-metal
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Postdoctoral Research Associate will be responsible for AI-driven materials discovery. The position will collaborate with interdisciplinary teams to develop integrated molecular simulation and machine learning
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CIIMAR - Interdisciplinary Center of Marine and Environmental Research - Uporto | Portugal | 5 days ago
for the activity to be performed. Candidates must meet the following requirements: - Proven experience in applied-oriented research; - Independence in molecular biology, protein purification and immunochemical
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 10 days ago
No. 24-11388I - Magneto-elasticity of non-cubic materials in spin-lattice dynamic simulations. Activity description: · conduct scientific investigations in two primary research directions: - development
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theoretical and computational soft-matter physics and biophysics. The successful candidate will work primarily with Dr. Matej Kanduč on research topics related to molecular dynamics (MD) simulations
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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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proposed molecular quantum computer architecture will be investigated for its use in real-world quantum computing and other applications, such as quantum simulations and precise quantum measurements