ATOMIC CHARGE MODELS FOR POLYPEPTIDES DERIVED FROM ABINITIO CALCULATIONS

被引：40

作者：

BELLIDO, MN ^{[1
]}

RULLMANN, JAC ^{[1
]}

机构：

[1] STATE UNIV GRONINGEN,THEORET CHEM GRP,CHEM PHYS LAB,9700 AB GRONINGEN,NETHERLANDS

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1989年 / 10卷 / 04期

关键词：

D O I：

10.1002/jcc.540100405

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：479 / 487

页数：9

共 20 条

[1] ON THE POLARIZABILITY OF THE SULFUR ATOM
BELLIDO, MN
[J]. CHEMICAL PHYSICS LETTERS, 1985, 122 (06) : 562 - 566
[2] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
BROOKS, BR
BRUCCOLERI, RE
OLAFSON, BD
STATES, DJ
SWAMINATHAN, S
KARPLUS, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217
[3] A CONSISTENT EMPIRICAL POTENTIAL FOR WATER-PROTEIN INTERACTIONS
HERMANS, J
BERENDSEN, HJC
VANGUNSTEREN, WF
POSTMA, JPM
[J]. BIOPOLYMERS, 1984, 23 (08) : 1513 - 1518
[4] THE ROLE OF THE ALPHA-HELIX DIPOLE IN PROTEIN FUNCTION AND STRUCTURE
HOL, WGJ
[J]. PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 1985, 45 (03) : 149 - 195
[5] AB-INITIO SCF-MO CALCULATION OF IONIZATION ENERGIES AND CHARGE-DISTRIBUTIONS OF TCNQ AND ITS MONOVALENT AND DIVALENT ANIONS
JONKMAN, HT
VELDE, GAVD
NIEUWPOORT, WC
[J]. CHEMICAL PHYSICS LETTERS, 1974, 25 (01) : 62 - 65
[6] MICROWAVE SPECTRUM, STRUCTURE, DIPOLE MOMENT, AND QUADRUPOLE COUPLIN CONSTANTS OF FORMAMIDE
KURLAND, RJ
WILSON, EB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (02) : 585 - 590
[7] SMALL GAUSSIAN-BASIS SETS FOR AB-INITIO CALCULATIONS ON LARGE MOLECULES
MEHLER, EL
PAUL, CH
[J]. CHEMICAL PHYSICS LETTERS, 1979, 63 (01) : 145 - 150
[8] ENERGY PARAMETERS IN POLYPEPTIDES .7. GEOMETRIC PARAMETERS, PARTIAL ATOMIC CHARGES, NONBONDED INTERACTIONS, HYDROGEN-BOND INTERACTIONS, AND INTRINSIC TORSIONAL POTENTIALS FOR NATURALLY OCCURRING AMINO-ACIDS
MOMANY, FA
MCGUIRE, RF
BURGESS, AW
SCHERAGA, HA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1975, 79 (22) : 2361 - 2381
[9] ROLE OF ELECTROSTATICS IN THE STRUCTURE, ENERGY, AND DYNAMICS OF BIOMOLECULES - A MODEL STUDY OF N-METHYLALANYLACETAMIDE
PETTITT, BM
KARPLUS, M
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (05) : 1166 - 1173
[10] IS THE ISOTROPIC ATOM-ATOM MODEL POTENTIAL ADEQUATE?
Price, Sarah L.
[J]. MOLECULAR SIMULATION, 1988, 1 (03) : 135 - 156

← 1 2 →