caa a22 4500 469053712 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19920401xx s 000 0 eng 10.1007/BF00129427 doi (NATIONALLICENCE)springer-10.1007/BF00129427 Characterization of low-energy conformational domains for Met-enkephalin [Elektronische Daten] [Juan Perez, Hugo Villar, Gilda Loew] Summary: An extensive exploration of the conformational hypersurface of Met-enkephalin has been carried out, in order to characterize different low-energy conformational domains accessible to this pentapeptide. The search strategy used consisted of two steps. First, systematic nested rotations were performed using the ECEPP potential. Ninety-two low-energy structures were found and minimized using the CHARMm potential. High and low-temperature molecular dynamics trajectories were then computed for the lowest energy structures in an iterative fashion until no lower energy conformers could be found. The same search strategy was used in these studies simulating three different environments, a distance-dependent dielectric ɛ=r, and two constant dielectrics ɛ=10 and ɛ=80. The lowest energy structure found in a distance-dependent dielectric is a Gly-Gly β-II′-type turn. All other structures found for ɛ=r within 10 kcal/mol of this lowest energy structure are also bends. In the more polar environments, the density of conformational states is significantly larger compared to the apolar media. Moreover, fewer hydrogen bonds are formed in the more polar environments, which increases the flexibility of the peptide and results in less structured conformers. Comparisons are made with previous calculations and experimental results. ESCOM Science Publishers B.V, 1992 Met-enkephalin nationallicence Conformation nationallicence Solvent effects nationallicence Conformational search nationallicence Perez Juan Molecular Research Institute, 845 Page Mill Road, 94304, Palo Alto, CA, U.S.A. aut Villar Hugo Molecular Research Institute, 845 Page Mill Road, 94304, Palo Alto, CA, U.S.A. aut Loew Gilda Molecular Research Institute, 845 Page Mill Road, 94304, Palo Alto, CA, U.S.A. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 175-190 0920-654X 6:2<175 1992 6 10822 https://doi.org/10.1007/BF00129427 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00129427 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Perez Juan Molecular Research Institute, 845 Page Mill Road, 94304, Palo Alto, CA, U.S.A aut NATIONALLICENCE 700 1- Villar Hugo Molecular Research Institute, 845 Page Mill Road, 94304, Palo Alto, CA, U.S.A aut NATIONALLICENCE 700 1- Loew Gilda Molecular Research Institute, 845 Page Mill Road, 94304, Palo Alto, CA, U.S.A aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 175-190 0920-654X 6:2<175 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer