Sökning: "conformation bias"

Hittade 1 uppsats innehållade orden conformation bias.

  1. 1. Using Molecular Dynamics and Enhanced Sampling to Predict Binding Poses Beyond The Rigid-Docking Approximation

    Master-uppsats, Lunds universitet/Biofysikalisk kemi

    Författare :Emil Åberg; [2017]
    Nyckelord :GAFF; FXR; farnesoid X receptor; MD; computational; enhanced sampling; binding; receptor; ligand; Simulations; Reconnaissance; Metadynamics; Docking; Molecular Dynamics; Protein; AMBER; force fields; structure prediction; crystallography; collective variables; potential; bias potential; biophysical chemistry; biofysikalisk kemi; Chemistry; Technology and Engineering; Biology and Life Sciences;

    Sammanfattning : 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