MOLECULAR-DYNAMICS SIMULATION IN VACUO AND IN SOLUTION OF [AIB5,6-D-ALA8] CYCLOLINOPEPTIDE-A - A CONFORMATIONAL AND COMPARATIVE-STUDY

被引：11
|
作者：
SAVIANO, M
ROSSI, F
PAVONE, V
DIBLASIO, B
PEDONE, C
机构：
[1] Centro di Studio di Biocristallografia del C.N.R., Dipartimento di Chimica, Université degli Studi di Napoli “Federico II”, Napoli, 80134
来源：
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 1992年 / 9卷 / 06期
关键词：
D O I：
10.1080/07391102.1992.10507978
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The conformation of a Cyclolinopeptide A analogue, c-(Pro-Pro-Phe-Phe-Aib-Aib-Ile-D-Ala-Val), has been investigated by means of molecular dynamics simulations, in various molecular environments. The molecular dynamics results are compared with that obtained for Cyclolinopeptide A and a detailed analysis of the different behaviour for the two compounds is reported. A complete analysis of hydrogen bonds is presented.
引用
收藏
页码：1045 / 1060
页数：16
相关论文
共 12 条
  • [1] MOLECULAR-DYNAMICS SIMULATION INVACUO AND IN SOLUTION OF CYCLOLINOPEPTIDE-A - A CONFORMATIONAL STUDY
    SAVIANO, M
    AIDA, M
    CORONGIU, G
    BIOPOLYMERS, 1991, 31 (08) : 1017 - 1024
  • [2] BIOACTIVE PEPTIDES - X-RAY AND NMR CONFORMATIONAL STUDY OF [AIB(5,6)-D-ALA(8)]CYCLOLINOPEPTIDE-A
    DIBLASIO, B
    ROSSI, F
    BENEDETTI, E
    PAVONE, V
    SAVIANO, M
    PEDONE, C
    ZANOTTI, G
    TANCREDI, T
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (21) : 8277 - 8283
  • [3] CONFORMATIONAL STUDY OF CYCLOLINOPEPTIDE-A - A DISTANCE GEOMETRY AND MOLECULAR-DYNAMICS APPROACH
    MORELLI, MAC
    PASTORE, A
    PEDONE, C
    TEMUSSI, PA
    ZANOTTI, G
    TANCREDI, T
    INTERNATIONAL JOURNAL OF PEPTIDE AND PROTEIN RESEARCH, 1991, 37 (02): : 81 - 89
  • [4] [AIB(5,6)-D-ALA(8)]-CYCLOLINOPEPTIDE-A, GROWN FROM A BENZENE/ACETONITRILE MIXTURE
    SAVIANO, M
    ROSSI, F
    FILIZOLA, M
    DIBLASIO, B
    PEDONE, C
    ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1995, 51 : 663 - 666
  • [5] A CONFORMATIONAL EXPLORATION OF THE PROTONATED AND UNPROTONATED MACROLIDE ANTIBIOTIC ROXITHROMYCIN - COMPARATIVE-STUDY BY MOLECULAR-DYNAMICS AND NMR-SPECTROSCOPY IN SOLUTION
    GHARBIBENAROUS, J
    LADAM, P
    DELAFORGE, M
    GIRAULT, JP
    JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1992, (11): : 1989 - 2006
  • [6] A molecular-dynamics simulation study of the conformational preferences of oligo(3-hydroxyalkanoic acids) in chloroform solution
    Gee, PJ
    Hamprecht, FA
    Schuler, LD
    van Gunsteren, WF
    Duchardt, E
    Schwalbe, H
    Albert, M
    Seebach, D
    HELVETICA CHIMICA ACTA, 2002, 85 (02) : 618 - 632
  • [7] CONFORMATIONAL PREFERENCES IN ALKYLBENZENES AND ARYL-ALKYLAMINES - A COMPARATIVE-STUDY USING CAMSEQ, MM2 AND MOLECULAR-DYNAMICS METHODS
    GRUNEWALD, GL
    CREESE, MW
    WEINTRAUB, HJR
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1988, 9 (04) : 315 - 326
  • [8] A MOLECULAR-DYNAMICS STUDY OF CONFORMATIONAL-CHANGES AND HYDRATION OF LEFT-HANDED D (CGCGCGCGCGCG)2 IN A NONSALT SOLUTION
    ERIKSSON, MAL
    LAAKSONEN, A
    BIOPOLYMERS, 1992, 32 (08) : 1035 - 1059
  • [9] A COMPARATIVE-STUDY OF PEACOCK, HEIDBORN AND MULLER METHOD AND KINETIC CONSTANT METHOD FOR THE SOLUTION OF 3RD ORDER EIGENVALUE PROBLEM IN MOLECULAR-DYNAMICS
    SARKAR, PC
    SINGH, GC
    SRIVASTAVA, USL
    INDIAN JOURNAL OF PHYSICS AND PROCEEDINGS OF THE INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE-PART B, 1979, 53 (06): : 278 - 281
  • [10] MOLECULAR-DYNAMICS STUDY OF AQUEOUS-SOLUTIONS .8. IMPROVED SIMULATION AND STRUCTURAL-PROPERTIES OF A NH4CL SOLUTION
    SZASZ, GI
    HEINZINGER, K
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1979, 34 (07): : 840 - 849
12