Sökning: "Protein ligand binding free energy"
Hittade 4 uppsatser innehållade orden Protein ligand binding free energy.
1. The Effect of Using DMSO as a Cosolvent for Ligand Binding Studies
Master-uppsats, Lunds universitet/Biofysikalisk kemiSammanfattning : DMSO sees common application as a solvent for studies of synthetic molecules in biological systems, in fields such as drug design. Despite this, the possibility and nature of solvent interactions with both synthetic ligand and their target macromolecules is widely unexamined. LÄS MER
2. Extending the scope of alchemical perturbation methods for ligand binding free energy calculations
Master-uppsats, Lunds universitet/Biofysikalisk kemiSammanfattning : Previously, a method for computing binding free energies between different poses of a ligand bound to a protein using alchemical perturbation was developed. The methodology is to perturb the ligand into a smaller version, common to both poses, from which the difference in free energy between poses can be computed. LÄS MER
3. Protein – Ligand Binding: Estimation of Binding Free Energies
Uppsats för yrkesexamina på avancerad nivå, KTH/Skolan för kemivetenskap (CHE)Sammanfattning : Accurate prediction of binding free energies of protein-ligand system has long been a focus area for theoretical and computational studies; with important implications in fields like pharmaceuticals, enzyme-redesign, etc. The aim of this project was to develop such a predictive model for calculating binding free energies of protein-ligand systems based on the LIE-SASA methods. LÄS MER
4. Examination of the role of binding site water molecules in molecular recognition
Master-uppsats,Sammanfattning : A set of algorithms were designed, implemented and evaluated in order to, first, identifyclusters of conserved waters in binding pockets, i.e. hydration sites. Then, their contributionto the free energy of binding in a ligand-protein association was quantified by calculatingtheir enthalpy and entropy. LÄS MER
