Browsing Fakultät für Physik (inkl. GAUSS) by Advisor "Groot, Bert de Prof. Dr."
Now showing items 1-4 of 4
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Computer-Aided Drug Design for Membrane Channel Proteins
(2012-09-27)This thesis addresses the non-covalent interaction between small chemical compounds and membrane channel proteins aiming to identify medically relevant lead structures. The first study deals with the optimization of a ... -
Understanding the molecular machinery of aquaporins through molecular dynamics simulations
(2012-01-02)Aquaporins are protein channels responsible for the permeation of water and other small solutes through biological membranes in response to osmotic pressure. The goal of the present thesis ... -
Enhanced Conformational Sampling of Proteins Using TEE-REX
(2008-02-29)Today's standard molecular dynamics (MD) simulations of moderately sized biomolecular systems at full atomic resolution are typically limited to the sub-microsecond timescale and therefore suffer from limited conformational ... -
Selectivity, Regulation, and Inhibition of Aquaporin Channels. A Molecular Dynamics Study
(2008-02-19)Aquaporins (AQPs) form a large family of transmembrane protein channels which have been found throughout nature. AQPs facilitate the highly efficient and selective flux of water across biological membranes, whereas ...