Sökning: "Atomistic simulation"
Visar resultat 1 - 5 av 42 avhandlingar innehållade orden Atomistic simulation.
1. Atomistic simulation and experimental studies of transition metal systems involving carbon and nitrogen
Sammanfattning : The present work was initiated to investigate the stability, structural and thermodynamic properties of transition metal carbides, nitrides and carbo-nitrides by atomistic simulations and experimentations. The interatomic pair potentials of Cr-Cr, Mn-Mn, Fe-Fe, C-C, Cr-C, Mn-C, Fe-C, Cr-Fe, Cr-N and Mn-N were inverted by the lattice inversion method and ab initio cohesive energies, and then employed to investigate the properties of Cr-, Mn- and Fe-carbides by atomistic simulations in this work. LÄS MER
2. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
Sammanfattning : Intrinsically disordered proteins (IDPs) are involved in many biological processes such as signalling, regulation and recognition. One of the main questions regarding IDPs is how sequence, structure and function are related. LÄS MER
3. Atomistic simulation of crystal defects in metals
Sammanfattning : .... LÄS MER
4. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
Sammanfattning : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. LÄS MER
5. Modeling and simulation of intrinsically disordered proteins
Sammanfattning : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. LÄS MER