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Some biological applications of semiempirical MO theory
被引:8
作者
:
Beck, B
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Erlangen Nurnberg, Inst Organ Chem 1, Comp Chem Ctr, D-91056 Erlangen, Germany
Univ Erlangen Nurnberg, Inst Organ Chem 1, Comp Chem Ctr, D-91056 Erlangen, Germany
Beck, B
[
1
]
Clark, T
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Erlangen Nurnberg, Inst Organ Chem 1, Comp Chem Ctr, D-91056 Erlangen, Germany
Univ Erlangen Nurnberg, Inst Organ Chem 1, Comp Chem Ctr, D-91056 Erlangen, Germany
Clark, T
[
1
]
机构
:
[1]
Univ Erlangen Nurnberg, Inst Organ Chem 1, Comp Chem Ctr, D-91056 Erlangen, Germany
来源
:
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
|
1998年
/ 9-11卷
关键词
:
D O I
:
10.1023/A:1027259921634
中图分类号
:
R914 [药物化学];
学科分类号
:
100701 ;
摘要
:
引用
收藏
页码:131 / 159
页数:29
相关论文
共 129 条
[1]
CHARGE CALCULATIONS IN MOLECULAR MECHANICS .3. AMINO-ACIDS AND PEPTIDES
ABRAHAM, RJ
论文数:
0
引用数:
0
h-index:
0
ABRAHAM, RJ
HUDSON, B
论文数:
0
引用数:
0
h-index:
0
HUDSON, B
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(03)
: 173
-
181
[2]
ABRAHAM RJ, 1987, J COMPUT CHEM, V9, P288
[3]
A MOLECULAR-DYNAMICS STUDY OF POLARIZABLE WATER
AHLSTROM, P
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
AHLSTROM, P
WALLQVIST, A
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
WALLQVIST, A
ENGSTROM, S
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
ENGSTROM, S
JONSSON, B
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
JONSSON, B
[J].
MOLECULAR PHYSICS,
1989,
68
(03)
: 563
-
581
[4]
SUITABILITY OF THE MP3-DERIVED MOLECULAR ELECTROSTATIC POTENTIALS
ALEMAN, C
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN
ALEMAN, C
LUQUE, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN
LUQUE, FJ
OROZCO, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN
OROZCO, M
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1993,
14
(07)
: 799
-
808
[5]
ALEX A, UNPUB
[6]
ALEX A, 1996, 4 WORLD C THEOR OR C
[7]
COMPARISON OF NDDO AND QUASI-AB INITIO APPROACHES TO COMPUTE SEMIEMPIRICAL MOLECULAR ELECTROSTATIC POTENTIALS
ALHAMBRA, C
论文数:
0
引用数:
0
h-index:
0
机构:
YALE UNIV, DEPT CHEM, STERLING CHEM LAB, NEW HAVEN, CT 06511 USA
ALHAMBRA, C
LUQUE, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
YALE UNIV, DEPT CHEM, STERLING CHEM LAB, NEW HAVEN, CT 06511 USA
LUQUE, FJ
OROZCO, M
论文数:
0
引用数:
0
h-index:
0
机构:
YALE UNIV, DEPT CHEM, STERLING CHEM LAB, NEW HAVEN, CT 06511 USA
OROZCO, M
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1994,
15
(01)
: 12
-
22
[8]
MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1.
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
YUH, YH
论文数:
0
引用数:
0
h-index:
0
YUH, YH
LII, JH
论文数:
0
引用数:
0
h-index:
0
LII, JH
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1989,
111
(23)
: 8551
-
8566
[9]
INCORPORATION OF SOLVENT EFFECTS INTO DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR-ENERGIES AND GEOMETRIES
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
机构:
BAYER AG,D-51368 LEVERKUSEN,GERMANY
BAYER AG,D-51368 LEVERKUSEN,GERMANY
ANDZELM, J
KOLMEL, C
论文数:
0
引用数:
0
h-index:
0
机构:
BAYER AG,D-51368 LEVERKUSEN,GERMANY
BAYER AG,D-51368 LEVERKUSEN,GERMANY
KOLMEL, C
KLAMT, A
论文数:
0
引用数:
0
h-index:
0
机构:
BAYER AG,D-51368 LEVERKUSEN,GERMANY
BAYER AG,D-51368 LEVERKUSEN,GERMANY
KLAMT, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1995,
103
(21)
: 9312
-
9320
[10]
SIMULATION OF ENZYME-REACTIONS USING VALENCE-BOND FORCE-FIELDS AND OTHER HYBRID QUANTUM-CLASSICAL APPROACHES
AQVIST, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
AQVIST, J
WARSHEL, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
WARSHEL, A
[J].
CHEMICAL REVIEWS,
1993,
93
(07)
: 2523
-
2544
←
1
2
3
4
5
6
7
8
9
10
→
共 129 条
[1]
CHARGE CALCULATIONS IN MOLECULAR MECHANICS .3. AMINO-ACIDS AND PEPTIDES
ABRAHAM, RJ
论文数:
0
引用数:
0
h-index:
0
ABRAHAM, RJ
HUDSON, B
论文数:
0
引用数:
0
h-index:
0
HUDSON, B
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(03)
: 173
-
181
[2]
ABRAHAM RJ, 1987, J COMPUT CHEM, V9, P288
[3]
A MOLECULAR-DYNAMICS STUDY OF POLARIZABLE WATER
AHLSTROM, P
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
AHLSTROM, P
WALLQVIST, A
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
WALLQVIST, A
ENGSTROM, S
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
ENGSTROM, S
JONSSON, B
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM CTR LUND,DIV PHYS CHEM 2,POB 124,S-22100 LUND,SWEDEN
JONSSON, B
[J].
MOLECULAR PHYSICS,
1989,
68
(03)
: 563
-
581
[4]
SUITABILITY OF THE MP3-DERIVED MOLECULAR ELECTROSTATIC POTENTIALS
ALEMAN, C
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN
ALEMAN, C
LUQUE, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN
LUQUE, FJ
OROZCO, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN
OROZCO, M
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1993,
14
(07)
: 799
-
808
[5]
ALEX A, UNPUB
[6]
ALEX A, 1996, 4 WORLD C THEOR OR C
[7]
COMPARISON OF NDDO AND QUASI-AB INITIO APPROACHES TO COMPUTE SEMIEMPIRICAL MOLECULAR ELECTROSTATIC POTENTIALS
ALHAMBRA, C
论文数:
0
引用数:
0
h-index:
0
机构:
YALE UNIV, DEPT CHEM, STERLING CHEM LAB, NEW HAVEN, CT 06511 USA
ALHAMBRA, C
LUQUE, FJ
论文数:
0
引用数:
0
h-index:
0
机构:
YALE UNIV, DEPT CHEM, STERLING CHEM LAB, NEW HAVEN, CT 06511 USA
LUQUE, FJ
OROZCO, M
论文数:
0
引用数:
0
h-index:
0
机构:
YALE UNIV, DEPT CHEM, STERLING CHEM LAB, NEW HAVEN, CT 06511 USA
OROZCO, M
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1994,
15
(01)
: 12
-
22
[8]
MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1.
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
YUH, YH
论文数:
0
引用数:
0
h-index:
0
YUH, YH
LII, JH
论文数:
0
引用数:
0
h-index:
0
LII, JH
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1989,
111
(23)
: 8551
-
8566
[9]
INCORPORATION OF SOLVENT EFFECTS INTO DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR-ENERGIES AND GEOMETRIES
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
机构:
BAYER AG,D-51368 LEVERKUSEN,GERMANY
BAYER AG,D-51368 LEVERKUSEN,GERMANY
ANDZELM, J
KOLMEL, C
论文数:
0
引用数:
0
h-index:
0
机构:
BAYER AG,D-51368 LEVERKUSEN,GERMANY
BAYER AG,D-51368 LEVERKUSEN,GERMANY
KOLMEL, C
KLAMT, A
论文数:
0
引用数:
0
h-index:
0
机构:
BAYER AG,D-51368 LEVERKUSEN,GERMANY
BAYER AG,D-51368 LEVERKUSEN,GERMANY
KLAMT, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1995,
103
(21)
: 9312
-
9320
[10]
SIMULATION OF ENZYME-REACTIONS USING VALENCE-BOND FORCE-FIELDS AND OTHER HYBRID QUANTUM-CLASSICAL APPROACHES
AQVIST, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
AQVIST, J
WARSHEL, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
WARSHEL, A
[J].
CHEMICAL REVIEWS,
1993,
93
(07)
: 2523
-
2544
←
1
2
3
4
5
6
7
8
9
10
→