Sökning: "Generalized-Born"
Hittade 4 avhandlingar innehållade ordet Generalized-Born.
1. Challenges in Computational Biochemistry: Solvation and Ligand Binding
Sammanfattning : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. LÄS MER
2. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them
Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER
3. On the estimation of ligand binding affinities
Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER
4. Computational Analysis of Molecular Recognition Involving the Ribosome and a Voltage Gated K+ Channel
Sammanfattning : Over the last few decades, computer simulation techniques have been established as an essential tool for understanding biochemical processes. This thesis deals mainly with the application of free energy calculations to ribosomal complexes and a cardiac ion channel. LÄS MER