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from E. coli using molecular simulations to understand electron transfer between the second heme b and heme d [4]. To this end, we performed molecular dynamics simulations of the protein within a
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systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
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advantage compared to their diploid progenitors, and whether and how WGD increases long-term evolvability. Based on our simulation results, we will dissect which molecular and evolutionary mechanisms
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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 1 day ago
(graph neural networks and transformers) The objective is to learn conformational heterogeneity directly from molecular dynamics simulations and to identify and predict allosteric communication pathways
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to reduce the cost of clean hydrogen to $1/kg by 2031. The project proposes to address key scientific challenges by using molecular simulations (reactive force fields like ReaxFF and machine learning
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The University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 18 hours ago
://www.med.unc.edu/pharm/directory/yinglong-miao/) is looking for two highly motivated Postdoctoral fellows to work on accelerated molecular simulations and AI-driven drug discovery. Research projects in the Miao Lab
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at the molecular scale. Grand Canonical Monte Carlo (GCMC) simulations will be performed to predict adsorption isotherms and selectivities. Molecular dynamics simulations will be used to investigate diffusion
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nm) and over long timescales (10-100ps). To meet these objectives this project aims to further develop our recently introduced non-adiabatic molecular dynamics simulation method, termed excitonic state
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systems, biomolecular interfaces, and catalytic processes. The project will use molecular dynamics simulations to understand molecular mechanisms of metal-based antimicrobial systems and biomolecular
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numerical work. Skills in molecular dynamics simulation are welcome, and in English is required. Additional Information Work Location(s) Number of offers available1Company/InstituteINSA de Lyon, Laboratoire