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fundamental questions in statistical physics. The work is primarily numerical, and we seek candidates with experience in particle-based simulations (e.g., molecular dynamics) and a strong interest in large
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simulations in order to interpret the fundamental origin of observations. The activity of this position is mainly dedicated to optical activity studies in the Molecular Spectroscopy Group (GSM) with N. Daugey
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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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. Using all-atom molecular dynamics simulations and enhanced sampling techniques, the project will investigate how S-glutathionylation modulates nucleosome structure and dynamics, alone and in combination
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compositions of these materials with potential adsorption properties for simulants of toxic agents or catalytic properties of interest for degradation action, a molecular modeling approach based on density
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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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millifluidic environments by investigating the influence of select biopolymers and medium formulations on bacterial and nutrient transport. Fluidic layers will be designed to simulate relevant sediment grain
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, the primary unit of chromatin, using classical all-atom molecular dynamics simulations. The nucleosome is composed of a double-stranded DNA fragment wrapped around a protein core consisting of eight histones
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optimization code used, particularly for automated transition state searches. • Perform molecular dynamics simulations to estimate thermodynamic/macroscopic properties. IPREM brings together over 300 staff
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic