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Field
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in bulk and under confinement, phase transitions, metastable liquids, and protein aggregation. key words Computational chemistry; Molecular dynamics; Molecular simulation; Monte Carlo; Phase transition
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on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various
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Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol Biol. 2023;435:167951. https://hal.science/hal-03929029 [3] Valimehr S, Vuillemot R, Kazemi M, Jonic S, Rouiller I
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/Alcohol Mixtures: Using Molecular Simulation to Probe Energetics, Structure and Dynamics. Kevin R. Hinkle and Frederick R. Phelan Jr., Journal of Physical Chemistry C, 121 (41), pp. 22926–22938, (2017
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responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics
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mechanics (Monte Carlo or molecular dynamics simulation, calculation of virial coefficients from intermolecular potentials, etc.) can be used to supply data where experiments are infeasible or unavailable
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during sintering (temperature and current fields, resulting stresses, etc.). These fields will then be used as input conditions for Molecular Dynamics simulations in order to observe in situ atomic‑scale
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into how molecular relations shape health and disease in tissues. Yet, analytical tools capable of integrating multi-dimensional spatial data remain limited. The project objectives are to (i) develop tools
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macromolecular dynamics with machine learning, statistical mechanics, molecular simulations, and experimental data. The joint project “FAIME – Flexible and Efficient AI-driven Molecular Simulation Engine” is part
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modeling Experience in plastic degradation or depolymerization Experience in bioinformatics, molecular modeling, or simulations Experience in experimental protein or enzyme characterization Track record