Forschungsimpuls – CytoTransport

In-silico Modeling and New Methods Development

In this research field, in-silico models of biological components (transport proteins, lipids, lignins) are generated. In addition, new methods such as molecular mechanical force fields or algorithms for machine learning to explore the conformational space of small molecules and to predict chemical similarities using 3D-based atomic and molecular features are being further developed.

The researchers are building on the existing structures of the "Molecular Modeling Center" founded in 2023, in which the Institute for Visual Computing (IVC) is involved alongside the research institutes TREE and IFGA. In this way, the broad expertise of H-BRS in the development of methods, visualization and the application of computer-aided processes for deciphering material science and biochemical issues will be made available across disciplines in a synergy-oriented manner.

Force field development and modeling of lignins

Karl Kirschner Portrait

Dr Karl Kirschner

Research Scientist, Mentor and Teacher, International Chair (2017-'19)

Sankt Augustin

Room: C 228

Telephone: +49 2241 865 267

DirkReith_FBEMT_2019-01_Foto_Elena-Schulz (DE)

Prof. Dr Dirk Reith

Computational Science and Engineering , Managing Director of the TREE Institute, Presidential commissioner for institutional research co-operations, Faculty Advisor BRS Motorsport

Sankt Augustin

Room: B 223

Telephone: +49 2241 865 9678

Machine learning for conformation generation and molecular similarity prediction

Karl Kirschner Portrait

Dr Karl Kirschner

Research Scientist, Mentor and Teacher, International Chair (2017-'19)

Sankt Augustin

Room: C 228

Telephone: +49 2241 865 267