Sökning: "funnel metadynamics"

Hittade 1 avhandling innehållade orden funnel metadynamics.

1. 1. Molecular Recognition and Conformational Dynamics in Macromolecules

   Författare :Soumendranath Bhakat; Biofysikalisk kemi; []
   Nyckelord :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;

   Sammanfattning : 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. LÄS MER