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on the adsorption mechanisms of these molecules on the metallic surfaces. In this PhD project we will use state-of-art molecular simulation methods [2,3] to clarify the adsorption and desorption mechanisms of various
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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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the University of Warwick. Project outline: Modelling light-driven processes and charge transfer across molecule-metal interfaces is instrumental for the development of next-generation molecular optoelectronic
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components. To strengthen our research group Molecular Modeling / Section III, we are currently looking for a committed PhD Student (m/f/d) to start on 15/01/2026. The position is part-time (TV-L 13, 65%) and
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interactions that determine formulation stability and performance. The research will employ atomistic molecular modeling grounded in statistical mechanics to investigate binding thermodynamics and molecular
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candidate will investigate adhesin-ligand interactions at molecular and cellular resolution and assess novel anti-adhesion compounds using advanced in vitro and ex vivo models of human skin
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of molecular deformation into local strain and ultimately macroscopic actuation. The SIMULACTOR project aims to develop an integrated multiscale approach to model the mechanical behavior of PPAs. Its objective
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of the catalytic mechanism of oxygen reduction by cytochromes bd, with the E. Coli cytochrom bd-I protein as a first example. This work will require the use of a large panel of molecular modeling tools, from
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for relevant separations such as CO₂/N₂ or CO₂/H₂. The thermodynamic study may be complemented by adsorption microcalorimetry measurements. Molecular modeling will be used to interpret experimental results
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PhD fellowship in Molecular Cell Biology PhD Project in the molecular cell biology of disease-linked gene variants Department of Biology Faculty of Science University of Copenhagen The Section