Ligand Binding Kinetics and Thermodynamics from MD Simulations

Structural Bioinformatics › Molecular Dynamics Trajectory Analysis

Ligand Binding Kinetics and Thermodynamics from MD Simulations

Interns will extract binding kinetic parameters (on/off rates) and thermodynamic properties from MD trajectories using techniques like umbrella sampling and weighted histogram analysis method (WHAM). They will quantify ligand-protein interactions and correlate simulation data with experimental binding assays.

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