Essays about: "Biofysikalisk Kemi"
Showing result 11 - 13 of 13 essays containing the words Biofysikalisk Kemi.
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11. Using Molecular Dynamics and Enhanced Sampling to Predict Binding Poses Beyond The Rigid-Docking Approximation
University essay from Lunds universitet/Biofysikalisk kemiAbstract : 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. READ MORE
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12. Extending the scope of alchemical perturbation methods for ligand binding free energy calculations
University essay from Lunds universitet/Biofysikalisk kemiAbstract : 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. READ MORE
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13. Orientation of Sticks and Spheres - Estimating Tensor Shape and Orientation Distribution using Diffusion NMR
University essay from Lunds universitet/Biofysikalisk kemiAbstract : 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. READ MORE
