EXPERIMENTAL AND THEORETICAL STUDIES OF BINDING INTERACTIONSIN DIVALENT TRANSITION METAL CATION-N-DONOR LIGANDCOMPLEXES: STRUCTURES, SEQUENTIAL BOND DISSOCIATION ENERGIES,MECHANISMS AND ENERGETICS OF COLLISION-INDUCED DISSOCIATION

background: development of safe radioprotector is a challenging task. in this study radioprotective effect of sucrose has been demonstrated in calf thymus dna (ctdna). sucrose is a free radical scavenger and also acts as osmolyte and therefore can influence the water activity around dna and effects of radiation on dna. hoechst 33258 was used to probe the possible alteration in physicochemical p...

Molecular interactions of 4-diphenylmethoxy-1-methylpiperidine derivatives with the calcium channel CaV1.1 (pdb:6JP5) are described. All compounds tested, previously shown to inhibit adrenergic vascular contractions, display similar binding energetics and trans-membrane domain 6JP5 on opposite side relative pore, where nifedipine, a known dihydropyridine Ca2+ blocker binds. Additionally, tested...

SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor in practically identical conformations, although several residues of receptor-binding domain (RBD) differ between them. Herein, we have used molecular dynamics (MD) simulations, machine learning (ML), free-energy perturbation (FEP) calculations elucidate differences binding by two viruses. Although only subtle were observed from initial MD...

Steroid receptors comprise an evolutionarily conserved family of transcription factors. Although the qualitative aspects by which individual receptors regulate transcription are well understood, a quantitative perspective is less clear. This is primarily because receptor function is considerably more complex than that of classical regulatory factors such as phage or bacterial repressors. Here w...