Research

Given...

the molecules of a technical or biological substance - what are the properties of this substance as a technical material or as part of a complex biosystem?

This question...

defines the goal of molecular modeling. Even though there still remains a long way to go before we may consider this problem as solved, virtually no chemical or pharmaceutical company does not use computer modeling as an integral part of its research. Because of this computer simulation and modeling is of increasing importance in all areas of physical or chemical research involving the molecular level.

 

Computer modeling...

of molecular systems is dealing with molecules - and molecules are small. The picture illustrates molecular dimensions via the electronmicrograph of a Kevlar fibre (about ten times thinner than a human hair), a synthetic material whose tensile strength exceeds the tensile strength of steel.

 

 

Simulations...

normally encompass several thousands of atoms under almost realistic conditions using methods of numerical physics (e. g., Monte Carlo or Molecular Dynamics). The microscopic as well as macroscopic properties of this tiny quantity of a substance are analyzed via the methods of statistical physics and compared to experiments.

 

Our group...

uses a pool of powerful UNIX-workstations, which is upgraded constantly. As the administation of the system is done within the group, interested students are welcome to try new ideas for the implementation of simulation algorithms. Recently we have started to collaborate with the COMPASS laboratory at this university using its high performance parallel computer ALICE for our research.

 

Examples

 

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