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of these structures, thereby mediating replication, repair, transcription, and DNA damage response through protein barriers. Peptides from helicase motifs can be used to investigate atomistic details of G4-Helicase
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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the study of nucleation mechanisms, the analysis of out-of-equilibrium energy and thermodynamic balances, and the validation of results by comparison with experimental data and atomistic simulations
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selectivity and permeability and ultrahigh water permeability combined with high salt rejection. The objective of this work is to construct atomistic models of MOFs/Polymers and Artificial Water-Channel
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addressable spin qubits in molecules as a powerful platform for combining optical/microwave spin manipulation with the atomistic control afforded by chemistry [e.g., Science, 370, 1309 (2020); Phys. Rev. X 12
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. The Department of Chemistry and Materials Science is looking for: A Doctoral Researcher (PhD student) in Machine Learning for Surface Structures The Data-driven Atomistic Simulation (DAS) group, led by
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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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for candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and application
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of residuals at the atomic scale and how they interact with other alloy additions, with migrating and transforming boundaries. This grant will bring together atomistic modelling (at Imperial College), atomic
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atomistic simulation methods, such as molecular dynamics, density functional theory, and machine-learning force fields, to elucidate the deformation mechanisms activated by external stimuli. The candidate