Sökning: "Force Field Parametrization"
Hittade 2 avhandlingar innehållade orden Force Field Parametrization.
1. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures
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
2. Algorithms and Interaction Potentials: phase density, surface tension and carbon dioxide
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