Antibiotic-Receptor Molecular Interactions | Biomed Grid

The antibiotic (penicillin G) and receptor Escherichia Coli (e-coli) have been gotten from Protein Data Bank (pdb). Molecular interactions between these molecules are achieved through calculations of potential energy surface (PES) and molecular dynamics. These calculations are related to the structure of the molecules. Single point calculations of penicillin G interacting with e-coli molecules are carried out to obtain potential wells, for knowing whether there is attraction or repulsion between them. When calculating and graphing the minimum energies, we can realize that there is physisorption between these molecules. Furthermore, molecular dynamics of one system of 8 molecules of penicillin G with 1 molecule of e-coli, and another of 8 molecules of e-coli with 1 of penicillin G are accomplished. A histogram is made with the distances obtained from centroids of each molecule, and the radial distribution is calculated to obtain dispersion of the molecules according to the distance. The graphs of radial distribution g(r) in both cases have similar variation according to the distance. Universal Forcefield with Forcite of BIOVIA Materials Studio has been used for either energy calculations or molecular dynamics. We infer that e-coli microorganism is pulled out by means of physisorption with antibiotic penicillin G