Sökning: "force-fields"

Visar resultat 1 - 5 av 34 avhandlingar innehållade ordet force-fields.

1. 1. Surface and Interface Studies of ZnO using Reactive Dynamics Simulation

   Författare :David Raymand; Kersti Hermansson; Daniel Spångberg; Kai Nordlund; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; catalysis; molecular dynamics; force-fields; metal oxide; ZnO; dynamical effects on reactivity; Inorganic chemistry; Oorganisk kemi; Kemi med inriktning mot oorganisk kemi; Chemistry with specialization in Inorganic Chemistry;

   Sammanfattning : About 90% of all chemicals are produced with the help of catalysts, substances with the ability to accelerate reactions without being consumed. Metal oxides play a prominent role in catalysis, since they are able to act reversibly in many chemical processes. Zink oxide (ZnO) is used to catalyse a number of industrially important reactions. LÄS MER

3. 2. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

   Författare :Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Sammanfattning : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. LÄS MER

4. 3. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

   Författare :Stephanie Jephthah; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; force field; Monte Carlo; coarse-grained modeling; simulation; intrinsically disordered protein; histatin 5; small-angle x-ray scattering; circular dichroism; atomistic MD simulations; all-atom protein models;

   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. 4. Modelling of polarization by molecular force fields: Further development of the NEMO potential

   Författare :Asbjørn Holt; Lunds universitet; []
   Nyckelord :;

   Sammanfattning : Understanding of intermolecular interactions are important in order to gain insight into a large number of physical processes. This thesis concerns itself with theoretical modelling of such interactions. In particular there is a focus one of interaction contributions called polarization. LÄS MER

7. 5. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures

   Författare :Yogesh Todarwal; Patrick Norman; Daniel Escudero; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulations; Force Field Parametrization; Density Functional Theory; Host-Guest Chemistry; Self-Assembly Systems; Neurodegenerative Diseases; Supramolecular Chemistry; Fluorescent Ligands; Oligothiophenes; Cyclonaphthodithiophene Diimides; Sulfonimidamide Organogelators; Helicenes.; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. LÄS MER