CRC 858 B12 - Multi Scale Modeling of Cooperativity in Complex Molecular Systems

Basic data for this project

Description

Investigating cooperative effects across a wide range of complex molecular systems is a significant undertaking. This research project B12 will naturally begin with the careful acquisition of a set of accurate structures that may exhibit cooperative effects. In the next phase, a systematic and thorough investigation of their intrinsic properties will ensue. In this manner, investigating cooperative effects within complex molecular systems is envisaged. The research program is naturally separated into two levels. Firstly, an exploration of cooperative effects that are ubiquitous in biomolecules shall be pursued. Secondly, an active role in co-developing strategies to model catalysts that possesses desirable physiochemical properties mediated (in part) by cooperative effects shall be undertaken. This project will initially implement an adaptive-Quantum Mechanical (QM)/Molecular Mechanical (MM) scheme. In such an adaptive scheme, the QM and MM assignment of molecules is not rigid and molecules can freely change layers throughout a simulation.