Towards a molecular orbital method for the conformational analysis of very large biomolecules

G. Náray-Szabó

doi:10.1007/bf03157503

Towards a molecular orbital method for the conformational analysis of very large biomolecules

Acta Physica Academiae Scientiarum Hungaricae ◽

10.1007/bf03157503 ◽

1976 ◽

Vol 40 (4) ◽

pp. 261-273 ◽

Cited By ~ 22

Author(s):

G. Náray-Szabó

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method

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Molecular orbitals from group orbitals. 5. Role of steric effects in the perturbational molecular orbital method of conformational analysis

Journal of the American Chemical Society ◽

10.1021/ja00474a055 ◽

1978 ◽

Vol 100 (6) ◽

pp. 1936-1938 ◽

Cited By ~ 14

Author(s):

Saul Wolfe ◽

David J. Mitchell ◽

Myung-Hwan Whangbo

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Molecular Orbitals ◽

Steric Effects ◽

Orbital Method ◽

Molecular Orbital Method ◽

Group Orbitals

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Conformational analysis of dopamine by the INDO molecular orbital method

Journal of Pharmacy and Pharmacology ◽

10.1111/j.2042-7158.1977.tb11273.x ◽

1977 ◽

Vol 29 (1) ◽

pp. 153-156 ◽

Cited By ~ 27

Author(s):

COR J. GROL ◽

HANS ROLLEMA

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method

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ChemInform Abstract: MOLECULAR ORBITALS FROM GROUP ORBITALS. 5. ROLE OF STERIC EFFECTS IN THE PERTURBATIONAL MOLECULAR ORBITAL METHOD OF CONFORMATIONAL ANALYSIS

Chemischer Informationsdienst ◽

10.1002/chin.197827058 ◽

1978 ◽

Vol 9 (27) ◽

Author(s):

S. WOLFE ◽

D. J. MITCHELL ◽

M.-H. WHANGBO

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Molecular Orbitals ◽

Steric Effects ◽

Orbital Method ◽

Molecular Orbital Method ◽

Group Orbitals

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Conformational analysis of 5-hydroxytryptamine and its cation: ?, ?-energy contour diagram by the INDO molecular orbital method

Theoretica Chimica Acta ◽

10.1007/bf00537626 ◽

1971 ◽

Vol 22 (2) ◽

pp. 176-183 ◽

Cited By ~ 21

Author(s):

Sungzong Kang ◽

Moon-Hae Cho

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Contour Diagram ◽

Energy Contour

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Stereochemistry of pyrimidine nucleosides: Conformational analysis of cytidine, thymidine, 4-thiouridine and deoxycytidine by the neglect of differential overlap molecular orbital method

Journal of Molecular Biology ◽

10.1016/0022-2836(71)90248-8 ◽

1971 ◽

Vol 58 (1) ◽

pp. 297-315 ◽

Cited By ~ 30

Author(s):

Sungzong Kang

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Pyrimidine Nucleosides ◽

Neglect Of Differential Overlap

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Conformational analysis and stereodynamics of aminophosphorus(III) compounds: application of the MNDO semiempirical molecular orbital method

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39800000030 ◽

1980 ◽

pp. 30 ◽

Cited By ~ 5

Author(s):

W. Brian Jennings ◽

J. Howard Hargis ◽

S. Davis Worley

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Semiempirical Molecular Orbital

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A Study on the Design of High-Stength Titanium Alloys Using DV-Xα Molecular Orbital Method

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2011.49.9.739 ◽

2011 ◽

Vol 49 (9) ◽

Keyword(s):

Titanium Alloys ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/5.0039520 ◽

2021 ◽

Vol 154 (11) ◽

pp. 111102

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Boundary Conditions ◽

Molecular Orbital ◽

Density Functional ◽

Periodic Boundary ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Recent Advances of the Fragment Molecular Orbital Method

10.1007/978-981-15-9235-5 ◽

2021 ◽

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Recent Advances

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Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00277 ◽

2015 ◽

Vol 11 (7) ◽

pp. 3053-3064 ◽

Cited By ~ 20

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Takeshi Nagata ◽

Kazuo Kitaura ◽

Shinichiro Nakamura

Keyword(s):

Molecular Orbital ◽

Chemical Reactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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