Dielectric Constant and Solvent Effect Investigafion on Listeria monoeytogenes In1B-13- sheet Conformation: an Al. initio-NMR study

Subject Areas : Journal of Physical & Theoretical Chemistry

E. Shirkhodaee Tari ¹ , M. Monajjemi ²

1 - -
2 - -

Received: 2015-05-23 Accepted : 2015-05-23 Published : 2010-02-01

Keywords: IntemalinB. P'sheet (un)foldin, Ab Minn, Solvent effect. NMR calculatio,

Abstract :

IniB-the main external virulence factor of the bacterium Listeria monueytogenes- contains seven parallelB-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(Met) binding. For better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of JAB-CRP-II-sheet ab hullo computer-aided methods havebeen performed at the Hartree-Fork level. These calculations are based on the influence of solvent polarity aswell as hydrogen bond donor and acceptor strensth of it with respect to the self-consistent reaction field(SCRF) method using Onsager model. The optimized molecule with 6-316(4) basis yet in the as phasewas used as initial input for subsequent liFiSCRT calculations implementing 6-310(d,p) atomic basis set COsimulate the solscnt effect. To gain further insight to solvent effects on aromatic amino acids IIN and 1.0atoms engaged in hydrogen bonding with receptor, NMR studies have been carried out on the basis of gaugeincludingatomic orbital (GIAO) method at HF/6-3ICi (d,p) level of theory HE' calculations obtained with agood agreement by the presented experimental data and predict the most molecule instability in the solventsby low dielectric constants like THE and existence of a cooperaivi among 0-strands. physicochemicallyThere are various potential of hydrogen bond donors and acceptors among this unique, packed and exposedlinearly arrangement of aromatic amino acids that have made it an ideal part for drug design.