Sökning: "Daniel Escudero"

Hittade 2 avhandlingar innehållade orden Daniel Escudero.

1. 1. Modeling environment effects on spectroscopic properties of biomarkers and catalytic mechanisms in enzymes

   Författare :Camilla Gustafsson; Patrick Norman; Daniel Escudero; KTH; []
   Nyckelord :Computational chemistry; spectroscopy; biocatalysis; water flow; biomarkers; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : Arguably, humans are in need of both better diagnostic tools to prevent pro- gression of diseases as well as greener catalysts for synthesis of chemicals.Neurodegenerative diseases affecting neurons in the brain leads to demen- tias, where Alzheimer’s disease (AD) is the most prevalent. LÄS MER

3. 2. 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