Utilization of Molecular Modelling for Bio-Chemical Application Scenarios (UMMBAS)

Bio-chemical research is increasingly dependent on accurate computer modelling and analysis. This field of research is by its very nature highly interdisciplinary, as basic physical laws must be implemented algorithmically in order to make relevant contributions in life science applications. The project and the associated initiative UMMBAS bundle the strong cross-disciplinary expertise at the H-BRS in the development of methods, visualisation and the application of computer-aided procedures for deciphering questions in material science and biochemistry. Our central approach here is to establish a technology that enables collaborative data analysis in a shared immersive VR environment. 

Specifically, the project envisions a new workflow that will allow us to,

(a) efficiently generate reliable and accurate atomistic potential energy landscapes for halogenated ligand-protein systems,

(b) study the dynamics and structure of these biologically active (i.e. pharmaceutical) systems, and

(c) analyse the resulting data using statistical methods and interactive visualisation in 3D.

The workflow combines traditional and novel optimisation methods with machine learning and visual computing techniques to create a strong, standardised toolset for solving many biologically motivated problems.