Sökning: "Biofysikalisk Kemi"
Visar resultat 11 - 13 av 13 uppsatser innehållade orden Biofysikalisk Kemi.
11. Using Molecular Dynamics and Enhanced Sampling to Predict Binding Poses Beyond The Rigid-Docking Approximation
Master-uppsats, Lunds universitet/Biofysikalisk kemiSammanfattning : A computational method is described and tested for prediction of ligand-binding poses between the human farnesoid X receptor and a set of 36 potential agonists, provided by the D3R Grand Challenge 2016. Using tools such as Molecular Docking, Molecular Dynamics, Reconnaissance metadynamics and cluster analysis, the method is an attempt to predict the binding pose without being biased by experimental data. LÄS MER
12. 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
13. Orientation of Sticks and Spheres - Estimating Tensor Shape and Orientation Distribution using Diffusion NMR
Master-uppsats, Lunds universitet/Biofysikalisk kemiSammanfattning : The diffusion characteristics of water can be measured by using NMR methods. Specifically, the diffusion profiles in samples containing domains of water barriers are of major importance to be able to describe in applications such as diffusion tensor imaging or diffusion MRI-sequences. LÄS MER
