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from E. coli using molecular simulations to understand electron transfer between the second heme b and heme d [4]. To this end, we performed molecular dynamics simulations of the protein within a
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systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
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into how molecular relations shape health and disease in tissues. Yet, analytical tools capable of integrating multi-dimensional spatial data remain limited. The project objectives are to (i) develop tools
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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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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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of high pathogenic avian influenza virus. The aims are to investigate spread of high pathogenic influenza virus among birds and mammals using both molecular biological and serological data. Determine
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Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors
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on the structure and dynamics of ring polymers in different topological environments, providing experimental evidence for phenomena predicted by theory and computer simulations. Small-angle neutron scattering (SANS
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focus of their work is the role of protein dynamics and quantum mechanics during enzyme catalysis. Much of the work involves computational chemistry, often combing molecular dynamics (MD) simulations with
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About the project: Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems Supervisor: Dr Livia Bartók-Pártay, University of Warwick Organic matter encompasses a range