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thesis on a topic relevant to this project. Proven experience in molecular dynamics simulations of proteins or protein-ligand complexes is an advantage.You possess:- A successfully completed MSc degree in
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sensing, to improve worker/operator safety. This project will focus on using density functional theory calculations and ab initio molecular dynamics simulations. The project is a collaboration with Dr
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, the resultant model will incorporate artificial and experimental EPR restraints and be used to run EPR-constrained molecular dynamics calculations to determine experimentally guided, conformational ensembles
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. Experience with molecular dynamics software such as LAMMS is desirable. Experience with molecular simulation software is beneficial. To apply please contact Dr Siperstein - flor.siperstein@manchester.ac.uk
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tomography (APT) and high-resolution scanning TEM for atomic-level microstructure and chemical composition analysis. Computational Modeling: Micromagnetic and molecular dynamics (MD) simulations. Job
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and biotic stresses. We utilize state-of-the-art LC-MS and RNA-seq techniques to address significant questions in tRNA biology, for example how post-transcriptional tRNA modification dynamics influences
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functional theory and ab-initio molecular dynamics simulations) with artificial intelligence techniques to parameterize machine learning force fields and kinetic Monte Carlo methods to model the molten salt
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The aim of this project is to describe ion conduction and activation/inactivation processes by employing molecular dynamics and statistical mechanical methods. The expected outcome is an improved
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electrochemical reduction), solvation dynamics, excited states and simulations of the photoinduced dynamics of novel photoactive complexes, such as photo-driven molecular motors and biomimetic photosynthetic
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liquid environment. 1) Molecular Modeling - Study of interactions between MnO₂ and ionic liquids using Density Functional Theory (DFT) and Reactive Molecular Dynamics (ReaxFF). - Analysis of oxidation