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simulations Enhanced sampling Molecular Dynamics simulations Your Profile The ideal applicant has a strong background in bioinformatics or computational chemistry, as well as data analysis and solid
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, digestion models, dietary modelling, and conducting consumer surveys will form part of the Doctoral Network’s tasks. The 12 PhD candidates will be based across seven different universities in Europe: four in
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molecular dynamics; and enhanced-sampling free-energy methods (e.g., metadynamics and thermodynamic integration) to quantify adsorption and interfacial reaction processes. The research also includes method
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SD- 26053 PHD IN ULTRA-FAST MACHINE-LEARNING INTERATOMIC POTENTIALS FOR NANOINDENTATION OF TIC MA...
dynamics (MD) simulations of different materials families composed of Ti and C. Titanium carbides, for example, exhibit exceptional hardness, high melting point, wear and abrasion resistance, and many other
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apply ultra-fast machine-learning interatomic potentials (UFPs, Xie et al., npj Comput. Mater., 2023, 10.1038/s41524-023-01092-7 ) for long, multi-million-atom molecular dynamics (MD) simulations
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, aiming at the computational modelling using classical and ab initio molecular dynamics structure and dynamics of electrolytes at charged interfaces. 2. Applicable Legislation Decree-Law no. 57/2016
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-based methodologies for protein structure prediction and conformational ensamble • Molecular docking and cofolding • Molecular Dynamics simulations • Enhanced sampling Molecular Dynamics simulations Your
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programming and scientific computing Prior experience or coursework in density functional theory, molecular dynamics, or machine learning is advantageous Effective communication skills in English Interest in
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Instituto de Investigação e Inovação em Saúde da Universidade do Porto (i3S) | Portugal | about 2 months ago
immunotherapy have been introduced in the treatment schemes of GC, but their positive impact in patient survival is still modest. Thus, identification of molecular mechanisms that may have a more significant
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student to work within the ADaM project (Autonomous workflows for Data-driven first-principles Modelling). The project will leverage Large Language Models (LLMs) as active software agents to help automate