Energy parameters in polypeptides. II. Semiempirical molecular orbital calculations for model peptides

Johnson F. Yan; F. A. Momany; Roald Hoffmann; Harold A. Scheraga

doi:10.1021/j100697a031

Energy parameters in polypeptides. II. Semiempirical molecular orbital calculations for model peptides

The Journal of Physical Chemistry ◽

10.1021/j100697a031 ◽

1970 ◽

Vol 74 (2) ◽

pp. 420-433 ◽

Cited By ~ 116

Author(s):

Johnson F. Yan ◽

F. A. Momany ◽

Roald Hoffmann ◽

Harold A. Scheraga

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Energy Parameters ◽

Semiempirical Molecular Orbital ◽

Model Peptides

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Energy parameters in polypeptides. III. Semiempirical molecular orbital calculations for hydrogen-bonded model peptides

The Journal of Physical Chemistry ◽

10.1021/j100706a003 ◽

1970 ◽

Vol 74 (12) ◽

pp. 2424-2438 ◽

Cited By ~ 33

Author(s):

Frank A. Momany ◽

R. F. McGuire ◽

Johnson F. Yan ◽

Harold A. Scheraga

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Energy Parameters ◽

Semiempirical Molecular Orbital ◽

Model Peptides ◽

Hydrogen Bonded

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Energy parameters in polypeptides. IV. Semiempirical molecular orbital calculations of conformational dependence of energy and partial charge in di- and tripeptides

The Journal of Physical Chemistry ◽

10.1021/j100684a011 ◽

1971 ◽

Vol 75 (15) ◽

pp. 2286-2297 ◽

Cited By ~ 51

Author(s):

H. A. Scheraga ◽

F. A. Momany ◽

R. F. McGuire ◽

J. F. Yan

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Partial Charge ◽

Energy Parameters ◽

Semiempirical Molecular Orbital

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Use of semiempirical molecular orbital calculations for the evaluation of force fields

Proceedings of the Indian Academy of Sciences - Section A ◽

10.1007/bf02840337 ◽

1984 ◽

Vol 93 (6) ◽

pp. 917-926

Author(s):

A. Annamalai ◽

M. Kanakavel ◽

Surjit Singh

Keyword(s):

Molecular Orbital ◽

Force Fields ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (H3N)5RuIII(his)Cl3·H2O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations

Journal of the American Chemical Society ◽

10.1021/ja00257a020 ◽

1987 ◽

Vol 109 (23) ◽

pp. 7025-7031 ◽

Cited By ~ 30

Author(s):

Karsten Krogh-Jespersen ◽

John D. Westbrook ◽

Joseph A. Potenza ◽

Harvey J. Schugar

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Single Crystal ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

X Ray ◽

Chloride Monohydrate ◽

Molecular And Electronic Structure ◽

Semiempirical Molecular Orbital

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Ionization energies of triazines and tetrazines. Application of Green's function method coupled with semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910001865 ◽

1991 ◽

pp. 1865 ◽

Cited By ~ 13

Author(s):

David Danovich ◽

Yitzhak Apeloig

Keyword(s):

Green’S Function ◽

Molecular Orbital ◽

Green's Function ◽

Function Method ◽

Molecular Orbital Calculations ◽

Green’S Function Method ◽

Ionization Energies ◽

Semiempirical Molecular Orbital

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Electronic properties of DNA binding site in transcription OmpR family: semiempirical molecular orbital calculations

Chemical Physics Letters ◽

10.1016/s0009-2614(03)00462-7 ◽

2003 ◽

Vol 372 (3-4) ◽

pp. 583-589 ◽

Cited By ~ 3

Author(s):

Noriyuki Kurita ◽

Yasuo Sengoku ◽

Hideo Sekino

Keyword(s):

Dna Binding ◽

Binding Site ◽

Electronic Properties ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Dna Binding Site ◽

Semiempirical Molecular Orbital

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He(I) photoelectron spectra and semiempirical molecular-orbital calculations on methylmetal halides of Group 4A elements

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9760000731 ◽

1976 ◽

pp. 731 ◽

Cited By ~ 8

Author(s):

Alberto Flamini ◽

Elvio Semprini ◽

Ferdinanda Stefani ◽

Salvatore Sorriso ◽

Giuseppe Cardaci

Keyword(s):

Molecular Orbital ◽

Photoelectron Spectra ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Semiempirical molecular orbital calculations on closed- and open-shell hydrocarbons

Journal of the Chemical Society A Inorganic Physical Theoretical ◽

10.1039/j19710000463 ◽

1971 ◽

pp. 463 ◽

Cited By ~ 2

Author(s):

Donald H. Lo ◽

M. A. Whitehead

Keyword(s):

Molecular Orbital ◽

Open Shell ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Conformational preferences and energetics of N–O heterolyses in aryl nitrenium ion precursors: ab initio and semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910000607 ◽

1991 ◽

pp. 607-616 ◽

Cited By ~ 10

Author(s):

George P. Ford ◽

P. S. Herman

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Nitrenium Ion ◽

Conformational Preferences ◽

Semiempirical Molecular Orbital

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Conformational analysis of aminovinylpyrazine by semiempirical molecular orbital calculations

Dyes and Pigments ◽

10.1016/s0143-7208(96)00036-8 ◽

1997 ◽

Vol 33 (1) ◽

pp. 33-39 ◽

Cited By ~ 3

Author(s):

Hisayoshi Shiozaki ◽

Atsushi Oshida ◽

Dongfeng Hou ◽

Masaru Matsuoka

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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