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Intermolecular interactions and the role of dynamics for chemical reactions in complex systems

English title Intermolecular interactions and the role of dynamics for chemical reactions in complex systems
Applicant Meuwly Markus
Number 117810
Funding scheme Project funding
Research institution Physikalische Chemie Departement Chemie Universität Basel
Institution of higher education University of Basel - BS
Main discipline Organic Chemistry
Start/End 01.10.2007 - 30.09.2010
Approved amount 434'975.00
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Keywords (11)

chemical reactions; intermolecula interactions; reactive dynamics; fluctuating charges; proton transfer reactions; electron-coupled proton transfer; ENZYMATIC REACTIONS; Intermolecular Interactions; Computer Simulations; Catalysis; Computational Biophysics

Lay Summary (English)

Lead
Lay summary
The goal of this project is to understand intermolecular interactions and the role of dynamics in chemical reactions relevant to chemistry and biology by using computer simulations. Carefully developed computational models, gauged with respect to experimental data, can give information about the atomistic details involved in chemical reactions. These processes are among the most important processes relevant to living organisms. Their understanding depends critically on an accurate description of the intermolecular interactions between the participating molecules and the nuclear dynamics of the atoms involved. For this project we develop numerical methods and computational strategies to understand the energetics and dynamics of chemical reactions in complex systems. However, for more detailed investigations, such as the infrared spectroscopy of small molecules (a very powerful method) in a protein environment, or the binding of pharmacologically relevant molecules still much work in improving the predictive power of force fields remains. With a combination of improved force fields and quantum chemical calculations we investigate chemical reactions including hydrogen/proton-transfer, ligand-binding and electron-coupled proton transfer at a quantitative level. Systems of particular interest for this research include myoglobin (responsible for storage and transport of oxygen), HIV-I protease (a major player in HIV) and CDK2, a common drug target in pharmaceutical research.
Direct link to Lay Summary Last update: 21.02.2013

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Associated projects

Number Title Start Funding scheme
132406 Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems 01.10.2010 Project funding

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