Search for dissertations about: "time-lagged independent component analysis"

Found 2 swedish dissertations containing the words time-lagged independent component analysis.

2. 1. Assembling a toolkit for computational dissection of dense protein systems

   Author : Daniel Nilsson; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; macromolecular crowding; liquid-liquid phase separation; Monte Carlo simulation; time-lagged independent component analysis; finite-size scaling; polymer field theory; protein force field; Fysicumarkivet A:2021:Nilsson;

   Abstract : The cellular interior is a dense environment. Understanding how such an environment impacts the properties of proteins and other macromolecules, as well as how weak, non-specific interactions drive processes such as protein droplet formation through liquid-liquid phase separation, is a major challenge in biological physics. READ MORE

4. 2. 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