THE EFFECT OF THE CONFORMER STATE AND THE MODEL SIZE CHOSEN ON THE FORCE-FIELD OF THE POLYPEPTIDE BACKBONE

被引:0
|
作者
BALAZS, A
RAJCZY, P
HORVATH, G
机构
[1] Department of Atomic Physics, Eötvös L University, Budapest
关键词
POLYPEPTIDE; HARMONIC FORCE FIELD; CONFORMER STATE; MODEL SIZE;
D O I
10.1016/0167-4838(91)90534-7
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
We have attempted to check the validity of our previously calculated ab initio force field for the polypeptide backbone, for the variance with conformer state and model size chosen. For the previous problem we applied our usual ab initio Hartree-Fock SQM method, also used at the original development of the force field, while for the latter we utilized the semiempirical MNDO CO-gradient method. It is shown that the in-plane force field is reasonably stable for change of conformational state, while the out-of-plane force field can be assigned good average guess values. The effect of the model size is shown to be moderate upon introducing a dipeptide into a polymer chain.
引用
收藏
页码:127 / 130
页数:4
相关论文
共 50 条
  • [2] A FORCE-FIELD MODEL FOR BORON ENOLATES
    GOODMAN, JM
    PATERSON, I
    KAHN, SD
    [J]. TETRAHEDRON LETTERS, 1987, 28 (43) : 5209 - 5212
  • [3] A polarizable force field for computing the infrared spectra of the polypeptide backbone
    Schultheis, Verena
    Reichold, Rudolf
    Schropp, Bernhard
    Tavan, Paul
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (39): : 12217 - 12230
  • [4] A FORCE-FIELD MODEL FOR INTRAMOLECULAR RADICAL ADDITIONS
    SPELLMEYER, DC
    HOUK, KN
    [J]. JOURNAL OF ORGANIC CHEMISTRY, 1987, 52 (06): : 959 - 974
  • [5] The analysis on BPR by using Force-field model
    Li, Xu
    Ping, Yang Hong
    [J]. RESEARCH ON ORGANIZATIONAL INNOVATION - 2007 PROCEEDINGS OF INTERNATIONAL CONFERENCE ON ENTERPRISE ENGINEERING AND MANAGEMENT INNOVATION, 2007, : 1230 - 1235
  • [6] Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling
    Sorin, EJ
    Pande, VS
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (07) : 682 - 690
  • [7] FORCE-FIELD TREATMENT OF AN AMORPHOUS-GERMANIUM MODEL
    TOMASSINI, N
    BONAPASTA, AA
    LAPICCIRELLA, A
    LODGE, KW
    ALTMANN, SL
    [J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 1987, 93 (2-3) : 241 - 256
  • [8] FORCE-FIELD TREATMENT OF AN AMORPHOUS-SILICON MODEL
    LAPICCIRELLA, A
    TOMASSINI, N
    LODGE, KW
    ALTMANN, SL
    [J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 1984, 63 (03) : 301 - 311
  • [9] GROUND-STATE NORMAL VIBRATIONS AND FORCE-FIELD OF ETHYNYLBENZENE
    SINGH, KM
    SINGH, RA
    THAKUR, SN
    [J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1995, 51 (02): : 269 - 274
  • [10] pH-Induced Changes in Polypeptide Conformation: Force-Field Comparison with Experimental Validation
    Batys, Piotr
    Morga, Maria
    Bonarek, Piotr
    Sammalkorpi, Maria
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 124 (14): : 2961 - 2972