Sökning: "Langevin Dynaimcs"

Hittade 1 avhandling innehållade orden Langevin Dynaimcs.

1. 1. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

   Författare :Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

   Sammanfattning : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. LÄS MER