caa a22 4500 467938512 CHVBK 20180406153005.0 cr unu---uuuuu 170328e20060101xx s 000 0 eng 10.1007/s10822-005-9032-0 doi (NATIONALLICENCE)springer-10.1007/s10822-005-9032-0 Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parameters [Elektronische Daten] [David Curcó, Francisco Rodríguez-Ropero, Carlos Alemán] Summary: Torsional and the electrostatic parameters for molecular mechanics studies of retro-inverso modified peptides have been developed using quantum mechanical calculations. The resulting parameters have been compared with those calculated for conventional peptides. Rotational profiles, which were obtained spanning the corresponding dihedral angle, were corrected by removing the energy contributions associated to changes in interactions different from torsion under study. For this purpose, the torsional energy associated to each point of the profiles was estimated as the corresponding quantum mechanical energy minus the bonding and nonbonding energy contributions produced by the perturbations that the variation of the spanned dihedral angle causes in the bond distances, bond angles and the other dihedral angles. These energies were calculated using force-field expressions. The corrected profiles were fitted to a three-term Fourier expansion to derive the torsional parameters. Atomic charges for retro-inverso modified residues were derived from the rigorously calculated quantum mechanical electrostatic potential. Furthermore, the reliability of electrostatic models based on geometry-dependent charges and fixed charges has been examined. Springer Science+Business Media, Inc., 2006 amino acid nationallicence force-field nationallicence parametrization nationallicence torsional energy nationallicence retro-inverso modification nationallicence amino acid nationallicence Curcó David Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, E-08028, Barcelona, Spain aut Rodríguez-Ropero Francisco Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, E-08028, Barcelona, Spain aut Alemán Carlos Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, E-08028, Barcelona, Spain aut Journal of Computer-Aided Molecular Design Springer Netherlands 20/1(2006-01-01), 13-25 0920-654X 20:1<13 2006 20 10822 https://doi.org/10.1007/s10822-005-9032-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-005-9032-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Curcó David Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, E-08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Rodríguez-Ropero Francisco Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, E-08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Alemán Carlos Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, E-08028, Barcelona, Spain aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Springer Netherlands 20/1(2006-01-01), 13-25 0920-654X 20:1<13 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer