Sökning: "Force Field Parametrization"

Hittade 2 avhandlingar innehållade orden Force Field Parametrization.

  1. 1. 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

  3. 2. Algorithms and Interaction Potentials: phase density, surface tension and carbon dioxide

    Författare :Rasmus Persson; Göteborgs universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; surface tension; carbon dioxide; density of states; bicalutamide;

    Sammanfattning : This thesis is an amalgamation of articles (Papers I–V) by the author. We present a perturbation algorithm to calculate the phase density, and thus the partition function including its temperature dependence. LÄS MER