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fusion and intracellular cargo delivery. Using a combination of coarse-grained molecular dynamics simulations with the Martini force field and complementary biophysical approaches, we will elucidate
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: 10.1038/s41467-023-39181-2 Research area: Computational biophysics, drug delivery, protein design Keywords:Computer simulations, coarse-grained model, molecular dynamics, membrane fusion, fusion protein
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eliminate early signs of cancer. To try to understand the origin of this increased efficiency in mAb–CD16 binding, we have undertaken molecular dynamics calculations. The mission of the recruited researcher
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properties of phase transitions involving magnetism, elasticity, dielectricity, etc. by applying and developing computational methods such as classical and quantum Monte Carlo simulations, molecular dynamics
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study their structures and dynamics using multi-scale simulations, which include all-atom molecular dynamics (MD) simulations, coarse-grained MD simulations, quantum mechanics/molecular mechanics (QM/MM
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Polymers using a combination of quantum and force field-based simulations that will be further integrated into a force field-based Molecular Dynamics (MD) approaches to assess the permeability and
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– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo
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, or equivalent in physical sciences or a closely related discipline; 2. Preferred: Publications in atomic/molecular physics 3. Required: Experience in molecular quantum theory and computation
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molecular simulations, and cutting-edge AI techniques including graph neural networks (GNNs) and large language models (LLMs) to accelerate experimental design and discovery of novel materials. The research