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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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Laboratoire Interdisciplinaire des Energies de Demain - Université Paris Cité | Paris 15, le de France | France | 4 days ago
, the influence of the local polymer environment (the “photomorphon”) on photoswitch performance will be investigated using non-adiabatic molecular dynamics3 and QM/MM simulations. By comparing isolated molecules
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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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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 14 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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the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
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for the computer simulation of electronically excited processes in molecules and materials. In the age of net-zero it is more important than ever to obtain a deep, molecular-level understanding of the working
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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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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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how nanoparticles prefer to attach to each other. The machine-learning models will be validated against detailed atomistic simulations and compared with experimental results on self-assembly. Ultimately