Charge calculations in molecular mechanics IV: A general method for conjugated systems

Raymond J. Abraham; Paul E. Smith

doi:10.1002/jcc.540090403

Charge calculations in molecular mechanics IV: A general method for conjugated systems

Journal of Computational Chemistry ◽

10.1002/jcc.540090403 ◽

1988 ◽

Vol 9 (4) ◽

pp. 288-297 ◽

Cited By ~ 71

Author(s):

Raymond J. Abraham ◽

Paul E. Smith

Keyword(s):

Molecular Mechanics ◽

Conjugated Systems ◽

General Method ◽

Charge Calculations

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Approaches to charge calculations in molecular mechanics. 2 Resonance effects in conjugated systems

Journal of Computational Chemistry ◽

10.1002/jcc.540050609 ◽

1984 ◽

Vol 5 (6) ◽

pp. 562-570 ◽

Cited By ~ 29

Author(s):

Raymond J. Abraham ◽

Brian Hudson

Keyword(s):

Molecular Mechanics ◽

Conjugated Systems ◽

Resonance Effects ◽

Charge Calculations

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COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems

Journal of Computer-Aided Molecular Design ◽

10.1007/bf00125666 ◽

1991 ◽

Vol 5 (5) ◽

pp. 475-496 ◽

Cited By ~ 49

Author(s):

S. David Morley ◽

Raymond J. Abraham ◽

Ian S. Haworth ◽

David E. Jackson ◽

Martin R. Saunders ◽

...

Keyword(s):

Molecular Mechanics ◽

Conjugated Systems

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Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing

Nucleic Acids Research ◽

10.1093/nar/16.6.2639 ◽

1988 ◽

Vol 16 (6) ◽

pp. 2639-2657 ◽

Cited By ~ 13

Author(s):

Raymond J. Abraham ◽

Paul E. Smith

Keyword(s):

Nucleic Acid ◽

Molecular Mechanics ◽

Atomic Charges ◽

Nucleic Acid Bases ◽

Base Pairing ◽

Dna Base ◽

Electrostatic Contribution ◽

Partial Atomic Charges ◽

Charge Calculations

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Approaches to charge calculations in molecular mechanics

Journal of Computational Chemistry ◽

10.1002/jcc.540030316 ◽

1982 ◽

Vol 3 (3) ◽

pp. 407-416 ◽

Cited By ~ 70

Author(s):

Raymond J. Abraham ◽

Lee Griffiths ◽

Philip Loftus

Keyword(s):

Molecular Mechanics ◽

Charge Calculations

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A molecular-orbital-based molecular mechanics approach to study conjugated systems

Tetrahedron Letters ◽

10.1016/s0040-4039(00)94838-x ◽

1985 ◽

Vol 26 (20) ◽

pp. 2403-2406 ◽

Cited By ~ 19

Author(s):

J. Kao ◽

D. Leister ◽

M. Sito

Keyword(s):

Molecular Mechanics ◽

Molecular Orbital ◽

Conjugated Systems

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Charge calculations in molecular mechanics. III: Amino acids and peptides

Journal of Computational Chemistry ◽

10.1002/jcc.540060304 ◽

1985 ◽

Vol 6 (3) ◽

pp. 173-181 ◽

Cited By ~ 43

Author(s):

Raymond J. Abraham ◽

Brian Hudson

Keyword(s):

Amino Acids ◽

Molecular Mechanics ◽

Charge Calculations

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Charge calculations in molecular mechanics. V. Silicon compounds and ? bonding

Journal of Computational Chemistry ◽

10.1002/jcc.540090308 ◽

1988 ◽

Vol 9 (3) ◽

pp. 244-256 ◽

Cited By ~ 21

Author(s):

Raymond J. Abraham ◽

Guy H. Grant

Keyword(s):

Molecular Mechanics ◽

Silicon Compounds ◽

Charge Calculations

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Treatment of electrostatic effects within the molecular mechanics method. 3. Double bonds and conjugated systems

Journal of Physical Organic Chemistry ◽

10.1002/poc.610040802 ◽

1991 ◽

Vol 4 (8) ◽

pp. 467-478 ◽

Cited By ~ 7

Author(s):

Ljiljana Do?en-Mi?ovi? ◽

Shusen Li ◽

Norman L. Allinger

Keyword(s):

Molecular Mechanics ◽

Double Bonds ◽

Electrostatic Effects ◽

Conjugated Systems ◽

Molecular Mechanics Method

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Molecular Mechanics: Conjugated Systems

Encyclopedia of Computational Chemistry ◽

10.1002/0470845015.cca048 ◽

2002 ◽

Author(s):

Julia Tai ◽

Neysa Nevins

Keyword(s):

Molecular Mechanics ◽

Conjugated Systems

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Charge calculations in molecular mechanics. IX. A general parameterisation of the scheme for saturated halogen, oxygen and nitrogen compounds

Journal of Computer-Aided Molecular Design ◽

10.1007/bf00123381 ◽

1992 ◽

Vol 6 (3) ◽

pp. 273-286 ◽

Cited By ~ 9

Author(s):

Raymond J. Abraham ◽

Guy H. Grant

Keyword(s):

Molecular Mechanics ◽

Nitrogen Compounds ◽

Charge Calculations

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