Search for dissertations about: "host-guet"

Found 1 swedish dissertation containing the word host-guet.

  2. 1. Molecular Recognition and Conformational Dynamics in Macromolecules

    Author : Soumendranath Bhakat; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Protein; ligand; host-guet; funnel metadynamics; MM PBSA; well-tempered metadynamics; collective variable; tyrosine; aspartic protease; local fluctuations; hydrogen exchange; time-lagged independent component analysis; principal component analysis; parallel-tempering;

    Abstract : Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug discovery. Molecular dynamics (MD) simulation have been routinely used to study conformational dynamics of protein and mechanisms of protein-ligand binding. READ MORE