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, United States of America [map ] Subject Areas: Physics / Atomic Physics , Atomic, Molecular, and Optical Physics , atomic-molecular-optical physics , Atomic/Molecular Physics Appl Deadline: 2026/05/01 04:59 AM
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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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) protein dynamics; 2) molecular dynamics simulations; and 3) high-performance computing environments. Prior programming experience is preferred but not required. The postdoctoral scientist will design
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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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, physical chemistry, biophysics, or a related field (b) have proven experience of using software tools for computer simulations (e.g. quantum chemistry calculations, molecular dynamics, Monte Carlo
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and other complex fluids using molecular simulations. In order to make these simulations more computationally feasible, development of coarse-grained models and new Monte Carlo or molecular dynamics
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/biological systems”, will employ analytical and computational multiscale modelling methods (molecular dynamics, stochastic dynamics, track-structure Monte Carlo simulations) to analyse key radiation damage
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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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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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simulations. Two complementary strategies will be employed: structure-based virtual screening (docking simulations + molecular dynamics) and ligand-based virtual screening (machine learning models). We have