Dynamics and structure in liquid-ligand-proteins systems
Abstract
Based on the state-of-the-art of science, we assume that the nature of ligand binding to proteins depends significantly on the properties of the surrounding liquid medium, which is a full-fledged "player" in protein-ligand systems. Based on this assumption, we hypothesize that changes in the local structure of the liquid near the ligand (solute) in the liquid medium (solvent) depend on the properties of the solvent and lead to a change in the dynamic behavior of the components of the studied liquid-ligand systems. In the case of the solvent-ligand-protein system, the dissolution of the ligand in the protein pocket indirectly affects the properties of all components of the biofluid (water, saline, etc.) - ligand - protein system, accompanied by a reorganization of the local structure and dynamics of the liquid in the protein pocket. To test the above hypothesis, we will use molecular dynamics (MD).
Project staff
Chris Oostenbrink
Univ.Prof. Dr. Chris Oostenbrink
chris.oostenbrink@boku.ac.at
Tel: +43 1 47654-89401, 89411, 89419
Project Leader
01.05.2025 - 30.04.2027
Nataliia Atamas
Dr. Nataliia Atamas
nataliia.atamas@boku.ac.at
Project Staff
01.05.2025 - 30.04.2027