MOLECULAR MECHANICS AND MOLECULAR-DYNAMICS SIMULATIONS OF THE HEXAGONAL CRYSTALLINE FORM OF THE HELICAL POLYAMIDE POLY(ALPHA-ISOBUTYL-ASPARTATE)

被引：15

作者：

ALEMAN, C

BELLA, J

PEREZ, JJ

机构：

[1] Departament d'Enginyeria Quimica, Escola Tècnica Superior d'Enginyers Industrials, Universitat Politècnica de Catalunya, Barcelona, E-08028

来源：

POLYMER | 1994年 / 35卷 / 12期

关键词：

POLY(ALPHA-ISOBUTYL-L-ASPARTATE); MOLECULAR MECHANICS; MOLECULAR DYNAMICS;

D O I：

10.1016/0032-3861(94)90385-9

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The program AMBER 3.0 Rev.A has been used in a molecular mechanical study of two conformational models for the title compound on a simplified solid-state model with hexagonal coordination. Results show that the right-handed model is the minimum energy structure with a relative stability of 20 kcal mol-1 residue. Molecular dynamics trajectories show less torsion angle variability in the backbone than in the side chain, according to the packing environment of each residue.

引用

页码：2596 / 2599

页数：4

共 19 条

[1] A NEW STRATEGY FOR THE EVALUATION OF FORCE PARAMETERS FROM QUANTUM-MECHANICAL COMPUTATIONS [J].

ALEMAN, C ;

CANELA, EI ;

FRANCO, R ;

OROZCO, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (06) :664-674

[2] SCF-MO STUDY OF THE POLYGLYCINE-II STRUCTURE [J].

ALEMAN, C ;

PEREZ, JJ .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1993, 7 (02) :241-250

[3] ON THE SUITABILITY OF SEMIEMPIRICAL CALCULATIONS AS SOURCES OF FORCE-FIELD PARAMETERS [J].

ALEMAN, C ;

OROZCO, M .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (04) :331-348

[4] A MOLECULAR MECHANICAL STUDY OF THE STRUCTURE OF POLY (ALPHA-AMINOISOBUTYRIC-ACID) [J].

ALEMAN, C ;

SUBIRANA, JA ;

PEREZ, JJ .

BIOPOLYMERS, 1992, 32 (06) :621-631

[5]

ALEMAN C, 1994, J MOL STRUCT THEOCHE, V304, P17

[6] CONFORMATION OF THE HELICAL POLYAMIDE POLY(ALPHA-ISOBUTYL L-ASPARTATE) [J].

BELLA, J ;

ALEMAN, C ;

FERNANDEZSANTIN, JM ;

ALEGRE, C ;

SUBIRANA, JA .

MACROMOLECULES, 1992, 25 (20) :5225-5230

[7]

CAMPBELLSMITH PJ, 1978, ACTA CRYSTALLOGR A, V34, P3

[8] HELICAL CONFORMATIONS IN A POLYAMIDE OF THE NYLON-3 FAMILY [J].

FERNANDEZSANTIN, JM ;

MUNOZGUERRA, S ;

RODRIGUEZGALAN, A ;

AYMAMI, J ;

LLOVERAS, J ;

SUBIRANA, JA ;

GIRALT, E ;

PTAK, M .

MACROMOLECULES, 1987, 20 (01) :62-68

[9]

FERNANDEZSANTIN JM, 1984, NATURE, V20, P62

[10] CONFORMATIONAL STUDY OF ALPHA-POLYPIVALOLACTONE AND GAMMA-POLYPIVALOLACTONE BASED ON INTRAMOLECULAR AND INTERMOLECULAR INTERACTIONS [J].

FERRO, DR ;

BRUCKNER, S ;

MEILLE, SV ;

RAGAZZI, M .

MACROMOLECULES, 1990, 23 (06) :1676-1680

← 1 2 →