11-18-2024 11:00 Conference hall, bldg. 42а, 3rd floor

"MD(molecular and dynamics) investigations on prototypes of protein-surface interactions"

Kholmirzo T. Kholmurodov (FLNP JINR)

Molecular dynamics (MD) investigations on several prototypes of protein-surface interactions are presented in the report. MD simulation of the alcohol dehydrogenase enzyme and its cofactor (ADH + NAD) solvated with water on a graphite carbon surface has been carried out. The patterns of the ADH + NAD adsorption process during 100 nanosecond dynamic conformational and rotational changes have been obtained. MD analysis provides mapping of the orientational adsorption of the ADH + NAD enzyme, thereby allowing detailed observation of the conformational change in the protein in titratable amino acid residues of ADH. Further, based on the extension of the MD prototypes, the mechanisms of conformational changes in the entire system (ADH + NAD + water/graphite carbon surface) as well as of orientational aspects of the entire protein system together with the key titratable amino acids are considered. The MD simulation data are compared with experimental observations.