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ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL ELECTROSTATIC POTENTIALS - AN INTERACTION ENERGY METHOD
被引:32
作者
:
CUMMINS, PL
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Biochemistry, University of Sydney, Sydney
CUMMINS, PL
GREADY, JE
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Biochemistry, University of Sydney, Sydney
GREADY, JE
机构
:
[1]
Department of Biochemistry, University of Sydney, Sydney
来源
:
CHEMICAL PHYSICS LETTERS
|
1990年
/ 174卷
/ 3-4期
基金
:
英国医学研究理事会;
关键词
:
D O I
:
10.1016/0009-2614(90)85358-J
中图分类号
:
O64 [物理化学(理论化学)、化学物理学];
学科分类号
:
070304 ;
081704 ;
摘要
:
A method for calculating molecular electrostatic potentials using the semiempirical MNDO and AM1 Hamiltonians is presented. The electrostatic potential within the semiempirical framework is obtained as the first-order interaction energy between a unit positive charge (i.e. a hydrogen nucleus) and the molecule. The atomic charge distributions derived from such electrostatic potentials are of similar quality to those obtained as expectation values of the Coulomb potential operator using semiempirical wavefunctions derived from the MNDO or AM1 density matrices. The method requires trivial amounts of computer time and therefore should be well suited for deriving atomic charge models of large biological molecules for use in molecular mechanics and molecular dynamics simulations. © 1990.
引用
收藏
页码:355 / 360
页数:6
相关论文
共 29 条
[21]
MOLECULAR QUADRUPOLE MOMENT, MOLECULAR MAGNETIC SUSCEPTIBILITIES, AND MOLECULAR G VALUES IN BENZENE
SHOEMAKE.RL
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0
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Noyes Chemical Laboratory, University of Illinois, Urbana
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Noyes Chemical Laboratory, University of Illinois, Urbana
FLYGARE, WH
[J].
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AN APPROACH TO COMPUTING ELECTROSTATIC CHARGES FOR MOLECULES
SINGH, UC
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0
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机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
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论文数:
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h-index:
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UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
KOLLMAN, PA
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
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[23]
SPECIAL ISSUE - MOPAC - A SEMIEMPIRICAL MOLECULAR-ORBITAL PROGRAM
STEWART, JJP
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0
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0
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0
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Frank J. Seiler Research Laboratory, U.S. Air Force Academy, Colorado Springs, 80840, CO
STEWART, JJP
[J].
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,
1990,
4
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45
[24]
MOLECULAR MULTIPOLE MOMENTS
STOGRYN, DE
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STOGRYN, DE
STOGRYN, AP
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STOGRYN, AP
[J].
MOLECULAR PHYSICS,
1966,
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[25]
MOLECULAR G VALUES, MAGNETIC SUSCEPTIBILITY ANISOTROPIES, SECOND MOMENT OF CHARGE DISTRIBUTION, AND MOLECULAR QUADRUPOLE MOMENTS IN ETHYLENIMINE AND PYRROLE
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机构:
Noyes Chemical Laboratory, University of Illinois, Urbana, Illinois
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FLYGARE, WH
论文数:
0
引用数:
0
h-index:
0
机构:
Noyes Chemical Laboratory, University of Illinois, Urbana, Illinois
FLYGARE, WH
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1969,
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[26]
MAGNETIC PROPERTIES AND MOLECULAR QUADRUPOLE TENSOR OF WATER MOLECULE BY BEAM-MASER ZEEMAN SPECTROSCOPY
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DYMANUS, A
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0
引用数:
0
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[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(06)
: 3222
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[27]
MOLECULAR G-VALUES, MAGNETIC SUSCEPTIBILITY ANISOTROPIES, SECOND MOMENTS OF ELECTRONIC CHARGE DISTRIBUTION, AND MOLECULAR QUADRUPOLE MOMENTS IN PYRIDINE
WANG, JHS
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FLYGARE, WH
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[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
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(11)
: 5636
-
&
[28]
WEAST RC, 1989, CRC HDB CHEM PHYSICS
[29]
WOODS RJ, 1990, J COMPUT CHEM, V11, P416
←
1
2
3
→
共 29 条
[21]
MOLECULAR QUADRUPOLE MOMENT, MOLECULAR MAGNETIC SUSCEPTIBILITIES, AND MOLECULAR G VALUES IN BENZENE
SHOEMAKE.RL
论文数:
0
引用数:
0
h-index:
0
机构:
Noyes Chemical Laboratory, University of Illinois, Urbana
SHOEMAKE.RL
FLYGARE, WH
论文数:
0
引用数:
0
h-index:
0
机构:
Noyes Chemical Laboratory, University of Illinois, Urbana
FLYGARE, WH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(07)
: 2988
-
+
[22]
AN APPROACH TO COMPUTING ELECTROSTATIC CHARGES FOR MOLECULES
SINGH, UC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
SINGH, UC
KOLLMAN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
KOLLMAN, PA
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1984,
5
(02)
: 129
-
145
[23]
SPECIAL ISSUE - MOPAC - A SEMIEMPIRICAL MOLECULAR-ORBITAL PROGRAM
STEWART, JJP
论文数:
0
引用数:
0
h-index:
0
机构:
Frank J. Seiler Research Laboratory, U.S. Air Force Academy, Colorado Springs, 80840, CO
STEWART, JJP
[J].
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,
1990,
4
(01)
: 1
-
45
[24]
MOLECULAR MULTIPOLE MOMENTS
STOGRYN, DE
论文数:
0
引用数:
0
h-index:
0
STOGRYN, DE
STOGRYN, AP
论文数:
0
引用数:
0
h-index:
0
STOGRYN, AP
[J].
MOLECULAR PHYSICS,
1966,
11
(04)
: 371
-
+
[25]
MOLECULAR G VALUES, MAGNETIC SUSCEPTIBILITY ANISOTROPIES, SECOND MOMENT OF CHARGE DISTRIBUTION, AND MOLECULAR QUADRUPOLE MOMENTS IN ETHYLENIMINE AND PYRROLE
SUTTER, DH
论文数:
0
引用数:
0
h-index:
0
机构:
Noyes Chemical Laboratory, University of Illinois, Urbana, Illinois
SUTTER, DH
FLYGARE, WH
论文数:
0
引用数:
0
h-index:
0
机构:
Noyes Chemical Laboratory, University of Illinois, Urbana, Illinois
FLYGARE, WH
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1969,
91
(25)
: 6895
-
&
[26]
MAGNETIC PROPERTIES AND MOLECULAR QUADRUPOLE TENSOR OF WATER MOLECULE BY BEAM-MASER ZEEMAN SPECTROSCOPY
VERHOEVEN, J
论文数:
0
引用数:
0
h-index:
0
VERHOEVEN, J
DYMANUS, A
论文数:
0
引用数:
0
h-index:
0
DYMANUS, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(06)
: 3222
-
+
[27]
MOLECULAR G-VALUES, MAGNETIC SUSCEPTIBILITY ANISOTROPIES, SECOND MOMENTS OF ELECTRONIC CHARGE DISTRIBUTION, AND MOLECULAR QUADRUPOLE MOMENTS IN PYRIDINE
WANG, JHS
论文数:
0
引用数:
0
h-index:
0
WANG, JHS
FLYGARE, WH
论文数:
0
引用数:
0
h-index:
0
FLYGARE, WH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(11)
: 5636
-
&
[28]
WEAST RC, 1989, CRC HDB CHEM PHYSICS
[29]
WOODS RJ, 1990, J COMPUT CHEM, V11, P416
←
1
2
3
→