Speaker: Prof. Adam Liwo, Laboratory of 'Molecular Modeling, Faculty of Chemistry, University of Gdansk

Time: 10:00-11:30 a.m., May 30, 2024, GMT+8

Venue: Room CB213, College of Chemistry and Molecular Engineering, PKU 

Abstract: 

The function of a biomolecule depends on its structure and dynamic pattern. Use of computational methods is indispensable in both data-free and data-assisted modeling of their structures, dynamics and thermodynamics and, consequently, the biological processes they participate in. The diversity of time- and size -scales requires multiscale modeling, from atomistically-detailed to continuous level. This talk will be focused on the intermediate level, termed coarse-grained modeling, in which groups of atoms are merged into single entities. The physics-based UNIfied COarse gRaiNed (UNICORN) model developed in our laboratory that encompasses proteins, nucleic, and polysaccharides will be discussed along with its applications, including its recent implementation on Graphical Processor Units (GPU) that enables us to model the dynamic behavior of proteins with size of 100K+ amino-acid residues and its server version at reasonable accuracy. Recent developments of data-assisted modeling with UNICORN will also be presented.

Source: College of Chemistry and Molecular Engineering, PKU