AN ABINITIO DISTRIBUTED MULTIPOLE STUDY OF THE ELECTROSTATIC POTENTIAL AROUND AN UNDECAPEPTIDE CYCLOSPORINE DERIVATIVE AND A COMPARISON WITH POINT-CHARGE ELECTROSTATIC MODELS

被引：39

作者：

PRICE, SL ^{[1
]}

HARRISON, RJ ^{[1
]}

GUEST, MF ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

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

关键词：

D O I：

10.1002/jcc.540100412

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：552 / 567

页数：16

共 28 条

[1] FITTING EPEN-TYPE POINT-CHARGE MODELS TO ABINITIO MOLECULAR ELECTROSTATIC POTENTIALS
SAUER, J
MORGENEYER, C
STUDIA BIOPHYSICA, 1983, 93 (03): : 253 - 258
[2] A COMPARISON OF THE MULTIPOLE-EXPANSION AND POINT-CHARGE MODELS OF THE ELECTROSTATIC ENERGY BETWEEN POLAR DIATOMIC-MOLECULES
BROBJER, JT
MURRELL, JN
CHEMICAL PHYSICS LETTERS, 1981, 77 (03) : 601 - 603
[3] POINT-CHARGE REPRESENTATION OF MULTICENTER MULTIPOLE MOMENTS IN CALCULATION OF ELECTROSTATIC PROPERTIES
SOKALSKI, WA
SHIBATA, M
ORNSTEIN, RL
REIN, R
THEORETICA CHIMICA ACTA, 1993, 85 (1-3): : 209 - 216
[4] Comparison of methods for point-charge representation of electrostatic fields
Dungsrikaew, V
Limtrakul, J
Hermansson, K
Probst, M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 96 (01) : 17 - 22
[5] MOLECULAR ELECTROSTATIC POTENTIAL IN POINT-CHARGE MODELS AND FSGO WAVE-FUNCTIONS
FRIEDEMANN, R
BRANDT, W
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1985, 266 (06): : 1201 - 1209
[6] A point-charge model for electrostatic potentials based on a local projection of multipole moments
Gilbert, A. T. B.
Gill, P. M. W.
MOLECULAR SIMULATION, 2006, 32 (15) : 1249 - 1253
[7] ELECTROSTATIC POTENTIAL OF A POINT-CHARGE LATTICE HAVING LAMINA GEOMETRY
HEYES, DM
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1980, 41 (03) : 291 - 293
[8] INVESTIGATION OF ELECTROSTATIC ENERGY IN FORMIC-ACID CRYSTAL, USING MULTIPOLE AND POINT-CHARGE LATTICE SUMS
SMIT, PH
DERISSEN, JL
VANDUIJNEVELDT, FB
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (01): : 274 - 282
[9] POTENTIAL-DERIVED POINT-CHARGE MODEL STUDY OF ELECTROSTATIC INTERACTIONS IN DNA-BASE COMPONENTS
RAY, NK
SHIBATA, M
BOLIS, G
REIN, R
CHEMICAL PHYSICS LETTERS, 1984, 109 (04) : 352 - 358
[10] MOLECULAR ELECTROSTATIC POTENTIALS AND FIELDS IN POINT-CHARGE MODELS AND FSGO WAVE-FUNCTIONS
FRIEDEMANN, R
BRANDT, W
WALTHER, P
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1986, 267 (05): : 882 - 888

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