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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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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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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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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
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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Kong, Hong Kong [map ] Subject Areas: Physics / Applied Physics , Atomic Molecular and Optical Physics , Atomic Physics , Atomic, Molecular, and Optical Physics , atomic-molecular-optical physics
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Engineering, Computer Science, or a related field. Accompanying Knowledge, Skills, Abilities and Competencies Excellent abilities in molecular modeling and simulations (molecular dynamics or Monte Carlo
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these insights with larger-scale soil and plant models. Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and
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property prediction, modern artificial intelligence methods, molecular dynamics, and interdisciplinary research, this is your chance to be part of an exciting journey at the forefront of science and