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51

An exploratory ab initio study on the entropy of various backbone conformers for the HCO-Gly-Gly-Gly-NH2 tripeptide motif

Salvatore J. Salpietro, Béla Viskolcz, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 190 KB

english, 2003

52

The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane

Tara A.K. Kehoe, Mike R. Peterson, Gregory A. Chass, Bela Viskolcz, Laszlo Stacho, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 227 KB

english, 2003

53

Intermolecular interactions of small biologically active molecules: acetone, methylamine and water; methyl phosphate, water and divalent ions; phenol and water; N-Ac-l-Gly-NH-Me and water

Maryam Yeganegi, Dar'ya Pylypenko, Anders Hon, Chris Choi, Zsolt Zsoldos, Gregory A Chass, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 538 KB

english, 2003

54

Conformational analysis of substituted (E)-4-phenylbut-3-en-2-ones

Timea T Polgár, Gyula Tasi, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 146 KB

english, 2003

55

An ab initio exploratory study on the conformational features of the dipeptide MeCO-Ala-Ala-NH-Me in its four different configurations: determination of the behaviour of d-enantiomer amino acids within a peptide chain

Sonya U Brijbassi, Michelle A Sahai, David H Setiadi, Gregory A Chass, Botond Penke, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 323 KB

english, 2003

56

Asparagine—ab initio structural analyses

Monee Rassolian, Gregory A Chass, David H Setiadi, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 117 KB

english, 2003

57

An ab initio exploratory study of the full conformational space of MeCO-l-threonine-NH-Me

Michelle A. Sahai, Sanober S. Motiwala, Gregory A. Chass, Emil F. Pai, Botond Penke, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 450 KB

english, 2003

58

A conformational comparison of N- and C-protected methionine and N- and C-protected homocysteine

András Láng, Krisztina György, Imre G. Csizmadia, András Perczel

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 689 KB

english, 2003

59

A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks

Michelle A Sahai, Sándor Lovas, Gregory A Chass, Botond Penke, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 1.08 MB

english, 2003

60

A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-l-Pro-l-Thr-NH-Me

Michelle A. Sahai, David H. Setiadi, Gregory A. Chass, Emil F. Pai, Botond Penke, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 300 KB

english, 2003

61

An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model

Jeremy H Keller, Gregory A Chass, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 150 KB

english, 2003

62

Molecular orbital analysis of the effect of d- and l-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[β]-Ala-NH-Me. An ab initio and DFT study

Jack C.C Liao, Gregory A Chass, David H Setiadi, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 418 KB

english, 2003

63

The effects of conformation on the acidity of ascorbic acid: a density functional study

Jason R Juhasz, Luca F Pisterzi, Donna M Gasparro, David R.P Almeida, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 130 KB

english, 2003

64

An ab initio exploratory study on selected conformational features of MeCO-l-Ala-l-Ala-l-Ala-NH-Me as a XxxYyyZzz tripeptide motif within a protein structure

Michelle A. Sahai, Michael R. Sahai, Gregory A. Chass, Botond Penke, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 457 KB

english, 2003

65

Conformational analysis of oxidized vitamin-C

Viktoria V. Kónya, Peter G. Meszaros, Bela Viskolcz, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 239 KB

english, 2003

66

An exploratory conformational analysis of d and l β-6-deoxyglucose. An ab initio and DFT approach

Gabrille F.C Yeung, David H Setiadi, Gregory A Chass, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 247 KB

english, 2003

67

Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor–ligand complexations

Joseph C.P Koo, Janice S.W Lam, Gregory A Chass, David H Setiadi, Jacqueline M.S Law, Julius Gy Papp, Botond Penke, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 312 KB

english, 2003

68

Molecular orbital computations on lipids: modular numbering

Jacqueline M.S Law, Joseph C.P Koo, David H Setiadi, Gregory A Chass, Bela Viskolcz, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 145 KB

english, 2003

69

From submolecular biology to submolecular medicine The legacy of Albert Szent-Györgyi

Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 791 KB

english, 2003

70

Exploratory study on the full conformation space of α-tocopherol and its selected congeners

David H Setiadi, G.A Chass, Joseph C.P Koo, Botond Penke, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 161 KB

english, 2003

71

Reaction profiling of the MAO-B catalyzed oxidative deamination of amines in Alzheimer's disease

Donna M. Gasparro, David R.P. Almeida, Luca F. Pisterzi, Jason R. Juhasz, Bela Viskolcz, Botond Penke, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 181 KB

english, 2003

72

Endogenous neurotransmitters as anti-amigdaloidic agents: a density functional investigation of the interaction between melatonin and histidine

Luca F. Pisterzi, David R.P. Almeida, Donna M. Gasparro, Jason R. Juhasz, B. Penke, G. Tasi, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 120 KB

english, 2003

73

Hexachlorophene and triclosan—exploratory ab initio structural analyses

Ashton A. Connor, Gregory A. Chasse, David H. Setiadi, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 406 KB

english, 2003

74

Conformational-dependent basicity of carvedilol Fragment C: an ab initio study on the primary amine, aminoethoxy-2-methoxy-benzene

David R.P Almeida, Donna M Gasparro, Luca F Pisterzi, Jason R Juhasz, Ferenc Fülöp, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 395 KB

english, 2003

75

Predicting the conformations of carvedilol based on its pharmacophore fragments: a gas phase and solvation ab initio and density functional study

David R.P Almeida, Donna M Gasparro, Luca F Pisterzi, Jason R Juhasz, Ferenc Fülöp, Imre G Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 222 KB

english, 2003

76

An ab initio conformational study on captopril

Graciela N. Zamarbide, Mario R. Estrada, Miguel A. Zamora, Ladislaus L. Torday, Ricardo D. Enriz, Francisco Tomás Vert, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 386 KB

english, 2003

77

Validation of the SPROUT de novo design program

Jacqueline M.S. Law, David Y.K. Fung, Zsolt Zsoldos, Aniko Simon, Zsolt Szabo, Imre G. Csizmadia, A. Peter Johnson

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 323 KB

english, 2003

78

Preface

Imre G Csizmadia, Botond Penke, Gábor Tóth

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 56 KB

english, 2003

79

A computational study of the fragmentation of b3 ions derived from protonated peptides

Ting-Hua Tang, De-Cai Fang, Alex G. Harrison, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2004

Langue:

english

Fichier:

PDF, 913 KB

english, 2004

80

A Hartree–Fock, MP2 and DFT computational study of the structures and energies of ″b2 ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities

Gregory A. Chass, Christopher N.J. Marai, David H. Setiadi, Imre G. Csizmadia, Alex G. Harrison

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2004

Langue:

english

Fichier:

PDF, 388 KB

english, 2004

81

Density functional molecular computations on protonated serotonin in the gas phase and various solvent media

Luca F Pisterzi, David R.P Almeida, Gregory A Chass, Ladislaus L Torday, Julius Gy Papp, Andras Varro, Imre G Csizmadia

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 279 KB

english, 2002

82

Structure and fragmentation of b2ions in peptide mass spectra

Alex G. Harrison, Imre G. Csizmadia, Ting-Hua Tang

Journal:

Journal of the American Society for Mass Spectrometry

Année:

2000

Langue:

english

Fichier:

PDF, 749 KB

english, 2000

83

Thermodynamics of competing oxidation reactions of allyl methyl disulfide by hydrogen peroxide: a first principle molecular computational study on the conformations of allyl methyl disulfide and its oxidized products

Matías F. Andrada, Juan C. Garro Martínez, Milan Szori, Graciela N. Zamarbide, Francisco Tomás Vert, Bela Viskolcz, Mario R. Estrada, Imre G. Csizmadia

Journal:

Journal of Physical Organic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 626 KB

english, 2008

84

Peptide models XLV: Conformational properties of N-formyl-L-methioninamide and its relevance to methionine in proteins

András Láng, Imre G. Csizmadia, András Perczel

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2005

Langue:

english

Fichier:

PDF, 802 KB

english, 2005

85

Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol

Béla Viskolcz, Milan Szori, Robert Izsak, Szilard N. Fejer, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 470 KB

english, 2007

86

Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations

Michael C. Owen, Milán Szó´ri, Balázs Jojárt, Bela Viskolcz, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 802 KB

english, 2012

87

A comparative quantum chemical study of ethylcarbonium ion and hydroxymethylcarbonium ion

Luis M. Tel, Saul Wolfe, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

1973

Langue:

english

Fichier:

PDF, 529 KB

english, 1973

88

The energetic effects of p, d, and f Gaussian polarization functions on closed-shell AHn oxygen and sulfur hydrides

Roy Kari, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

1977

Langue:

english

Fichier:

PDF, 505 KB

english, 1977

89

A non-empirical molecular orbital study of valence tautomers of C2H3N

Alan C. Hopkinson, Min H. Lien, Keith Yates, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

1977

Langue:

english

Fichier:

PDF, 540 KB

english, 1977

90

Dependence of approximate ab initio molecular loge sizes on the quality of basis functions

Paul G. Mezey, Raymond Daudel, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

1979

Langue:

english

Fichier:

PDF, 538 KB

english, 1979

91

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

Raymond A. Poirier, Raymond Daudel, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

1981

Langue:

english

Fichier:

PDF, 336 KB

english, 1981

92

Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O

Raymond Daudel, Raymond A. Poirier, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

1982

Langue:

english

Fichier:

PDF, 483 KB

english, 1982

93

Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database

Gregory A. Chass, Michelle A. Sahai, Jacqueline M. S. Law, Sandor Lovas, Ödön Farkas, Andras Perczel, Jean-Louis Rivail, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 493 KB

english, 2002

94

An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene

W. Joseph Haines, Imre G. Csizmadia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1973

Langue:

english

Fichier:

PDF, 258 KB

english, 1973

95

Gas phase acidities of CH bonds adjacent to oxygen and to sulphur

Saul Wolfe, Luis M. Tel, Imre G. Csizmadia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1973

Langue:

english

Fichier:

PDF, 141 KB

english, 1973

96

Anab initiomolecular orbital study of the C2F2species: The difluorovinylidene → difluoroacetylene rearrangement

Otto P. Strausz, Ross J. Norstrom, Alan C. Hopkinson, Michael Schoenborn, Imre G. Csizmadia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1973

Langue:

english

Fichier:

PDF, 196 KB

english, 1973

97

The determination of electronic ground and singlet state wavefunctions of BH

S. A. Houlden, Imre G. Csizmadia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1974

Langue:

english

Fichier:

PDF, 404 KB

english, 1974

98

Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+

Imre G. Csizmadia, Vittorio Lucchini, Giorgio Modena

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1975

Langue:

english

Fichier:

PDF, 353 KB

english, 1975

99

Quantum chemical studies on electrophilic addition

Alan C. Hopkinson, Min H. Lien, Imre G. Csizmadia, Keith Yates

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1978

Langue:

english

Fichier:

PDF, 660 KB

english, 1978

100

A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers

John D. Goddard, Paul G. Mezey, Imre G. Csizmadia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1975

Langue:

english

Fichier:

PDF, 295 KB

english, 1975