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RECENT (2000-2010) PUBLICATONS OF I.G. CSIZMADIA

• 1. A. Perczel and I. G. Csizmadia (2000) "Ab initio conformational analysis of protein subunits" in "The Amide Linkage; Structural Significance in Chemistry, Biochemistry and Materials Science" Edited by A. Greenberg, C. M. Breneman, J. F. Liebman; Wiley Interscience (ISBN 0-471-35893-2) pp. 409-461.
• 2. S. J. Salpietro, A. Perczel, Ö. Farkas, R. D. Enriz and I. G. Csizmadia ( 2000) Peptide Models XXV Side chain Conformational Potential Energy Surface, E=E A (c1,c2) of N- Formyl-L-Aspartic Acid amide and its conjugate base N-Formyl-L-Aspartate Amide in their g_L Backbone Conformations. J. Mol. Structure (THEOCHEM), 497, 39-63.
• 3. A.C. Lin, S.J. Salpietro, E. Deretey, I.G. Csizmadia, (2000) Multidimensional conformational analysis of allyl methyl disulfide. Can. J. Chem., 78, 362-382.
• 4. J. C. Vank, C. P. Sosa, A. Perczel, and I.G. Csizmadia, (2000) Peptide Models XXVII. An exploratory ab initio study on the 21^st amino acid side chain conformations of N-formyl-L-selenocysteinamide (For-L-Sec-NH₂) and N-acetyl-L-selenocysteine-N-methylamide (Ac-L-Sec-NHMe) in their g_L backbone conformation. Can. J. Chem., 78, 395-408.
• 5. S. J. K. Jensen and I. G. Csizmadia, (2000) Strong and symmetric hydrogen bonding in the hydrogen di-superoxide anion, Chem. Phys. Letters, 319, 220-222.
• 6. M. A. Berg, G. A. Chasse, E. Deretey, A. K. Füzéry, B. M. Fung, D. Y. K. Fung, H. Henry-Riyad, A. C. Lin, M. L. Mak, A. Mantas, M. Patel, I. V. Repyakh, M. Staikova, S. J. Salpietro, T.-Hua Tang, J. C. Vank, in collaboration with A. Perczel, Ö. Farkas, L. L. Torday, Z. Székely, & I. G. Csizmadia, (2000) Prospects in computational molecular medicine. A millennial mega-project on peptide folding. J. Mol. Struct. (Millennium Volume), 500, 5-58
• 7. A. Perczel, P. Hudáky, and I. G. Csizmadia, (2000) Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, DE_ID(f, y), to analyze the contribution of rotating moieties to the shape of potential energy surfaces. J. Mol. Struct. (Millennium Volume), 500, 59-96
• 8. H. A. Baldoni, G. N. Zamarbide, R. D. Enriz, E. A. Jauregui, Ö. Farkas, A. Perczel, S. J. Salpietro and I.G. Csizmadia, (2000) Peptide Models XXIX Cis-trans isomerisation of peptide bonds. Ab initio study on small peptide model compounds; the 3D-Ramachandran map of Formylglycinamide. J. Mol. Struct (Millennium Volume), 500, 97-112
• 9. A. K. Füzéry and I.G. Csizmadia (2000) An exploratory density functional theoratical study of N- and C- protected trans- a, b-didehydroalanine. J. Mol. Struct (THEOCHEM) 501-502, 539-548.
• 10. I. V. Repyakh, E. Deretey, and I. G. Csizmadia (2000) Conformational analysis of the simplest chiral Pseudo-peptideand Selected Derivatives, J. Mol. Struct (THEOCHEM) 503, 81-96.
• 11. K. Tantuco, E. Deretey, I.G. Csizmadia (2000) Stabilities for the eight isomeric forms of the steroid skeleton (perhydrocyclopentanophenanthrene) J. Mol. Struct. (THEOCHEM) 503, 97-112.
• 12. A. M. Rodriguez, F. A. Giannini, F. D. Suvire, H. A. Baldoni, R. Furlan, S. A. Zacclino, G. Beke, P. Matyus, R. D. Enriz, and I.G. Csizmadia, (2000) Correlation of Antifungal Activity of Selected a-Substituted cetophenones with their keto-Enol Tautomerization energy, J. Mol. Struct. (THEOCHEM) 504, 35-50.
• 13. A. Mantas, E. Deretey, F. H. Ferretti, M. Estrada, and I. G. Csizmadia (2000) Ab initio conformational analysis of flavone and related compounds J. Mol. Struct (THEOCHEM) 504, 77-104.
• 14. M. Berg, S. J. Salpietro, A. Perczel, Ö. Farkas, and I. G. Csizmadia (2000) Peptide models XXVI Side chain conformational analysis of N-formyl-L-asparagin amide and N-acetyl-L-asparagin N-methylamide in their g_L backbone conformation. J. Mol. Structure (THEOCHEM) 504, 127-140.
• 15. A. Mantas, E. Deretey, F. H. Ferretti, M. R. Estrada, and I. G. Csizmadia (2000) Structural analysis of flavanoids with anti HIV activity. J. Mol. Structure (THEOCHEM) 504, 171-180.
• 16. J. C. Vank, H. Henry-Riyad, and I.G. Csizmadia (2000) Successive Protonation of Phosphates (PO₄^3-), Thiophosphates (SPO₄^3-), and Selenophosphates (SePO₄^3-) J. Mol. Struct (THEOCHEM) 504, 267-286.
• 17. A. G. Harrison, I. G. Csizmadia and T. H. Tang (2000), Structure and Fragmentation of b₂ ions in peptide mass spectra. J. Am. Soc. Mass Spec, 11, 427-436
• 18. G. Csonka, C. P. Sosa, and I. G. Csizmadia (2000) ab inito Study of The Lowest Energy Conformers of Lewis X (Le ^x) Trisaccharide I. J. Phys. Chem. A. 104, 3381- 3390.
• 19. I. Jakli, A. Perczel, Ö. Farkas, C. P. Sosa and I.G. Csizmadia, (2000) Peptide Models XXIII. A conformational model for polar side- chain containing amino acd residues in proteins. A comprehensive analysis of all RHF, DFT, and MP2 properties of For-L-Ser-NH₂ J. Comp. Chem. 21, 626-655
• 20. M. L. Mak, S. J. Salpietro, R. D. Enriz and I. G. Csizmadia (2000) Conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2(+)] form. An ab initio study. Can. J. Chem. 78, 626-641.
• 21. S. J. K. Jensen, J. C. Vank, T. -H. Tang, and I. G. Csizmadia, (2000) Flip-Flops in fluorinated cresol, Chem. Phys. Letters 321, 126-128.
• 22. A. G. Harrison, I. G. Csizmadia, T-H Tang, Y-P Tu (2000) Reaction competition in the fragmentation of protonated dipeptides, J. Mass Spectrom. 35, 683-688.
• 23. S. J. K. Jensen, T.-H. Tang, J. C. Vank and I. G. Csizmadia (2001) Structureand Vibrational characteristic of o-Cresol and trifluoro o-Cresol. J. Mol. Struct. (THEOCHEM), 537,189-192.
• 24. G. A. Chasse, A. M. Rodriguez, M. L. Mak, E. Deretey, A. Perczel, C. P. Sosa, R. D. Enriz and I. G. Csizmadia (2001) Peptide and Protein Folding, J. Mol. Struct. (THEOCHEM), 537, 319-361.
• 25. E. T. Kozmutza and I.G. Csizmadia (2001) Ab initio program for treatment of related systems: Transferable quantities of localized molecular orbitals. Advances in Quantum Chemistry, 40, 50-77
• 26. A. Füzéry, R. Burcl, L. L. Torday, M. A. Zamora, J.Gy.Papp, B.Penke, P. Piecuch and I.G. Csizmadia, (2001) Can NO+2 exist in bent or cyclic forms? Chem. Phys. Letters 334, 381-386.
• 27. I. A. Topol, S. K. Burt, E. Deretey, T.-H. Tang, A. Perczel, A. Rashin, and I. G. Csizmadia, (2001) a- and 3₁₀-Helix Interconversion: A Quantum-Chemical Study on Polyalanine Systems in the Gas Phase and in Aqueous Solvent, J. Am. Chem. Soc., 123, 6054-6060.
• 28. S. J. K. Jensen, I. G. Csizmadia, (2001) Hydroxyl radical piggybacking on hydrogen carbonate, Chem. Phys. Letters 341, 633-637.
• 29. S. J. K. Jensen, P. Mátyus, M. A. McAllister, and I. G. Csizmadia ; (2001); A Theoretical Study of the Scavenging of O2- by NO in the Gas Phase and in Condensed Media, The Journal of Physical Chemistry A; 105(39); 9029-9033.
• 30. D. R. P. Almeida, L. F. Pisterzi, G. A. Chass, L. L. Torday, A. Varro, J. Gy. Papp and I. G. Csizmadia (2002), A Density Functional Molecular Study of the Full Conformational Space of the S-4-(2-hydroxypropoxy) carbazol Fragment of Carvedilol {1-(9H-Carbazol-4-yloxy)-3-[2-(2-methoxy-phenoxy)ethylamino]-2-propanol} in Vacuum and in Different Solvent Media, J. Phys. Chem. A, 106, 10423 - 10436
• 31. K. S. Lau, A. Mantas, G. A. Chass, F. H. Ferrettib, M. Estradab, G. Zamarbide and I. G. Csizmadia, (2002) Ab Initio and DFT Conformational Analysis of Selected Flavones : 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone, , Can. J. Chem. 80, 845 - 855.
• 32. M.A. Zamora, H.A. Baldoni, A.M. Rodriguez, R.D. Enriz, C.P. Sosa, A. Perczel, A. Kucsman, O. Farkas, E. Deratey, J.C. Vank, I.G. Csizmadia (2002) peptide Model XXVIII. An exploratory an initio and density functional study on the side-chain/backbone interaction in N-acetyl-L-cysteine-N-mrthylamide and N-formyl-L-cysteinamide in their g_L backbone conformations. Can. J. Chem. 80, 832 - 844
• 33. J. C. P. Koo, G. A. Chass, A. Perczel, O. Farkas, A. Varro, L. L. Torday, J. Gy. Papp and I. G. Csizmadia (2002), Exploration of the 4D-conformational potential energy hypersurface of N-acetyl-L-aspartic acid-N'-methylamide With its Internally Hydrogen Bonded Side-chain Orientation, J. Phys. Chem. A 106, 6999-7009.
• 34. G. A. Chass, M. A. Sahai, J. M. S. Law, S. Lovas, Ö. Farkas, A. Perczel J.-L. Rivail and I.G. Csizmadia (2002) Toward a Computed Peptide Structure Database. The Role of a Universal Atomic Numbering System of Amino Acids in Peptides and Internal Hierarchy of Database, Int. J. Quantum Chem., P. Ö. Löwdin Memorial Issue 90, 933 - 968
• 35. D. H. Setiadi , G. A. Chass, L. L. Torday, A. Varro, J. Gy.. Papp and I. G. Csizmadia (2002), Vitamin E Models. The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman, The Eur. Phys. J. D, 20, 609-618.
• 36. M. F. Masman, M. A. Zamora, A. M. Rodriguez, N. G. Fidanza, N.M. Peruchena, R. D. Enriz and I. G. Csizmadia.(2002) Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide. An ab-initio and DFT study. The Eur. Phys. J. D, 20, 531-542.
• 37. J. C. P. Koo, G. A. Chass, A. Perczel, O. Farkas, A. Varro, L. L. Torday, J. Gy. Papp and I. G. Csizmadia (2002), N-acetyl-L-aspartic acid-N'-methylamide with Side-chain Orientation Capable of External Hydrogen Bonding. Backbone and Side-chain Folding, Studied at the DFT Level of Quantum Theory, The Eur. Phys. J. D, 20, 499-511.
• 38. G. A. Chass, S. Lovas, R. F. Murphy and I. G. Csizmadia, (2002) The role of enhanced Aromatic p-electron Donating Aptitude of the Tyrosyl Sidechain with Respect to that of Phenylalanyl in Intramolecular Interactions, The Eur. Phys. J. D, 20, 481-498.
• 39. G. A. Chass, C. N. J. Marai, A. G. Harrison and I. G. Csizmadia, Fragmentation Reactions of a₂ Ions Derived From Deprotonated Dipeptides - A Synergy Between Experiment and Theory, (2002), J. Phys. Chem. A., (Dedication Issue) 106, 9695
• 40. G. I. Csonka, G. A. Schubert, A. Perczel, C. P. Sosa and I. G. Csizmadia (2002) Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide, Chem. Eur. J. 8, 4718 -4733
• 41. L. F. Pisterzi, D. R. P. Almeida, G. A. Chass, L. L. Torday, A. Varro, J. Gy. Papp and I. G. Csizmadia (2002), Density Functional Molecular Computations of the Conformations of Protonated Serotonin, Chem. Phys. Lett. 365, 542 - 551
• 42. A. Perczel, Ö. Farkas, I. Jákli, I. A. Topol and I. G. Csizmadia. (2003) Peptide Models XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory. J. Comput. Chem. 24: 1026 - 1042.
• 43. A. Perzcel, I. Jákli, M. A. McAllister and I. G. Csizmadia. (2003) Peptide Models XXXVI. Relative stability of major types of beta-turns as a function of amino acid composition. A study based on ab initio energetic abundance data. Chem. A. European J. 9: 2551 - 2566.
• 44. M. W. Klipfel, M. A. Zamora MA, A. M. Rodriguez, N. G. Fidanza, R. D. Enriz, I. G. Csizmadia. (2003). Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
  J. Phys. Chem. A 107: 5079-5091.
• 45. D. R. P. Almeida, D. M. Gasparro, L. F. Pisterzi, L. L. Torday, A. Varro, J. G. Papp. B. Penke, I. G. Csizmadia. (2003) Molecular Study on the Enantiomeric Relationship of Carvedilol Fragment A, 4-(2-Hydroxyproppoxy)carbazol, along with Selected Analogues. J. Phys. Chem A. 107, 5594-5610.
• 46. R. A. Cox, D. Y. K. Fung, I. G. Csizmadia and E. Buncel. (2003) An ab initio molecular orbital study of the geometry of the dicationic Wallach rearrangement intermediate. Can. J. Chem. 81, 535-541.
• 47. S. J. K. Jensen, T. H. Tang, Csizmadia IG (2003) Hydrogen-bonding ability of a methyl group J. Phys. Chem. A 107 : 8975-8979.
• 48. A. Perczel, I. Jákli and I.G. Csizmadia (2003) Peptide models IXL. Intrinsically stable secondary elements of proteins. A comprehensive study of folding units of proteins by computation and X-ray Crystallography. Chem. A. European J 9: 5332 - 5342
• 49. I. G. Csizmadia (2003) From Submolecular Biology to Submolecular medicine: The Legacy of Albert Szent-Györgyi. J. Mol. Struct. (THEOCHEM) 666-667; 11-24.
• 50. T. A. K. Kehoe, M. R. Peterson, G. A. Chass, B. Viskolcz, L. Stacho, and I. G. Csizmadia. (2003) The Fitting and Functional Analysis of a Double Rotor Potential Energy Surface for the R and S enantiomers of 1-chloro-3-floro-isobutane. J. Mol. Struct.(THEOCHEM) 666-667; 79-87.
• 51. S. J. Salpietro, B. Viskolcz and I. G. Csizmadia. (2003) An exploratory ab initio study on the entropy of various backbone conformers for the HCO-Gly-Gly-Gly-NH₂ tripeptide motif. J. Mol. Struct. (THEOCHEM) 666-667; 89-94.
• 52. M. Yeganegi, D. Pylypenko, A. Hon, C. Choi, Z. Zsoldos, G. A. Chass and I. G.Csizmadia. (2003) 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. J. Mol. Struct. (THEOCHEM) 666-667; 99-107.
• 53. Timea T. Polgár, Gyula Tasi and Imre G. Csizmadia. (2003) Conformational analysis of substituted (E)-4-phenylbut-3-en-2-ones, J. Mol. Struct. (THEOCHEM) 666-667; 131-134.
• 54. Á. Dörnyei and I. G. Csizmadia (2003) An exploratory study of the conformational intricacy of selected fluoro-substituted carboxylic acids, J. Mol. Struct. (THEOCHEM) 666-667;135-141.
• 55. I. M. Mandity, G. Paragi, F. Bogár and I. G. Csizmadia. (2003) A conformational analysis of histamine, and its protonated or deprotonated forms: An ab initio study. J. Mol. Struct.
• 56. M. A. Sahai, S. Lovas, G. A. Chass, B. Penke and I. G. Csizmadia. (2003) A modular numbering system of selected oligopeptides for molecular computations: Using pre-computed amino acid building blocks. J. Mol. Struct. (THEOCHEM) 666-667; 169-218.
• 57. A. Láng, K. György, I. G. Csizmadia and A. Perczel. (2003) A conformational comparison of N- and C-protected methionine and N- and C-protected homocysteine. J. Mol. Struct. (THEOCHEM) 666-667; 219-241.
• 58. A. R. Sheraly, G. A. Chass and I. G. Csizmadia. (2003) The Multidimensional Conformational Analysis for the Backbone Across the Disrotatory Axis at selected side-chain conformers of N-Ac-Homocysteine-NHMe- An ab initio exploratory study. J. Mol. Struct. (THEOCHEM) 666-667; 243-249.
• 59. M. A. Sahai, S. S. Motiwala, G. A. Chass, E. F. Pai, B. Penke and I. G. Csizmadia. (2003) An ab initio Exploratory Study of the full conformational space of MeCO-L-Threonine-NH-Me. J. Mol. Struct. (THEOCHEM) 666-667; 251-267.
• 60. S. Yarligan, A. K. Füzery, C. Öğretir and I.G. Csizmadia. (2003) Deciphering the Biological Morse Code: A Preliminary Ab Initio Study of Phosphoserine. J. Mol. Struct. (THEOCHEM) 666-667; 269-271.
• 61. M. Rassolian, G. A. Chass, D. H. Setiadi and I. G. Csizmadia. (2003) Asparagine - ab initio structural analyses. J. Mol. Struct. (THEOCHEM) 666-667; 273-278.
• 62. J. C. P. Koo, J. S. W. Lam, G. A. Chass, D. H. Setiadi, J. M. S. Law, J. G. Papp, B. Penke and I. G. Csizmadia. (2003) Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations. J. Mol. Struct. (THEOCHEM) 666-667; 279-284.
• 63. J. S. W. Lam, J. C. P. Koo, I. Hudáky, A. Varro, J.G. Papp, B. Penke and I.G. Csizmadia. (2003) Predicting the Conformational Preferences of N-Acetyl-4-Hydroxy-L-Proline-N'-Methylamide from the Proline Residue. J. Mol. Struct. (THEOCHEM) 666-667; 285-289.
• 64. S. U. Brijbassi, M. A. Sahai, D. H. Setiadi, G. A. Chass, B. Penke and I. G. Csizmadia. (2003) 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. J. Mol. Struct. (THEOCHEM) 666-667; 291-301.
• 65. M. A. Sahai, D. H. Setiadi, G. A. Chass, E. F. Pai, B. Penke and I. G. Csizmadia. (2003) A Model Study of the IgA Hinge Region An Exploratory Study of Selected Backbone Conformations of MeCO-L-Pro-L-Thr-NH-Me. J. Mol. Struct. (THEOCHEM) 666-667; 311-319.
• 66. J. C. C. Liao, G. A. Chass, D. H. Setiadi and I. G. Csizmadia. (2003) Molecular Orbital Analysis of the Effect of D- and L-Alanyl Residues on the Glycine Chirality Within the Tripeptide N-Ac-Ala-Gly[b]-Ala-NH-Me - An ab initio and DFT Study. J. Mol. Struct. (THEOCHEM) 666-667; 321-326.
• 67. M. A. Sahai, M. R. Sahai, G. A. Chass, B. Penke and I. G. Csizmadia. (2003) 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. J. Mol. Struct. (THEOCHEM) 666-667; 327-336.
• 68. A. Borics, G. A. Chass, I. G. Csizmadia, R. F. Murphy and S. Lovas. (2003) The Benefits of a Pre-computed Amino Acid Structure Database in Quantum Chemical Geometry Optimizations of b-turns of Peptides. J. Mol. Struct. (THEOCHEM) 666-667; 355-359.
• 69. G. F.C. Yeung, D. H. Setiadi, G. A. Chass and I. G. Csizmadia. (2003) An Exploratory Conformational Analysis of D and L b-6-deoxyglucose: An ab initio and DFT approach. J. Mol. Struct. (THEOCHEM) 666-667; 393-396.
• 70. V. V. Kónya, P. G. Meszaros, B. Viskolcz and I. G. Csizmadia. (2003) Conformational analysis of oxidized vitamin-C. J. Mol. Struct. (THEOCHEM) 666-667; 397-400.
• 71. J. R. Juhasz, L. F. Pisterzi, D. M. Gasparro, D.R.P. Almeida, and I. G. Csizmadia. (2003) The Effects of Conformation on the Acidity of Ascorbic Acid: A Density Functional Study. J. Mol. Struct. (THEOCHEM) 666-667; 401-407.
• 72. J. H. Keller, G. A. Chass and I. G. Csizmadia. (2003) An Isodesmic Comparison of the C₁ Modified Reduced Pteridine Ring as a Folic Acid Model. J. Mol. Struct. (THEOCHEM) 666-667; 409-414.
• 73. S. K. Lau, G. A. Chass, S. Lovas, B. Penke and I. G. Csizmadia. (2003) An Exploratory ab initio Conformational Analysis of Selected Fragments of Nicotinamide Adenine Dinucleotide (NAD⁺) Part 1. 5-deoxyribose nicotinamide N-glycoside. J. Mol. Struct. (THEOCHEM) 666-667; 415-429.
• 74. S. K. Lau, G. A. Chass, B. Penke and I. G. Csizmadia. (2003) An Exploratory ab initio Conformational Analysis of Selected Fragments of Nicotinamide Adenine Dinucleotide (NAD⁺) Part II-Adenosine. J. Mol. Struct. (THEOCHEM) 666-667; 431-437.
• 75. D. H. Setiadi, G.A. Chass, J. C. P. Koo, B. Penke and I. G. Csizmadia^. (2003) Exploratory study on the full conformation space of a-tocopherol and its selected congeners. J. Mol. Struct. (THEOCHEM) 666-667; 439-443.
• 76. J. M.S. Law, J. C. P. Koo, D. H. Setiadi, G. A. Chass, B. Viskolcz and I. G. Csizmadia. (2003) Molecular Orbital Computations on Lipids: Modular Numbering. J. Mol. Struct. (THEOCHEM) 666-667; 445-449.
• 77. L. F. Pisterzi, D. R. P. Almeida, D. M. Gasparro, J. R. Juhasz, B. Penke, G. Tasi and I. G. Csizmadia. (2003) Endogenous Neurotransmitters as Anti-Amigdaloidic Agents: A Density Functional Investigation of the Interaction between Melatonin and Histidine. J. Mol. Struct. (THEOCHEM) 666-667; 521-525.
• 78. D. M. Gasparro, D. R.P. Almeida, L. F. Pisterzi, J. R. Juhasz, B. Viskolcz, B. Penke and I. G. Csizmadia. (2003) Reaction Profiling of the MAO-B Catalyzed Oxidative Deamination of Amines in Alzheimer's Disease. J. Mol. Struct. (THEOCHEM) 666-667; 527-536.
• 79. D. R. P. Almeida, D. M. Gasparro, L. F. Pisterzi, J. R. Juhasz, F. Fülöp and I. G. Csizmadia. (2003) Predicting the Conformations of Carvedilol Based on its Pharmacophore Fragments: A Gas Phase and Solvation Ab Initio and Density Functional Study. J. Mol. Struct. (THEOCHEM) 666-667; 537-545.
• 80. D. R. P. Almeida, D. M. Gasparro, L. F. Pisterzi, J. R. Juhasz, F. Fülöp, and I. G. Csizmadia. (2003) Conformational-Dependent Basicity of Carvedilol Fragment C: An Ab Initio Study on the Primary Amine, aminoethoxy-2-methoxy-benzene. J. Mol. Struct. (THEOCHEM) 666-667; 557-580.
• 81. A. A. Connor, G. A. Chass, D. H. Setiadi and I. G. Csizmadia. (2003) Hexachlorophene and Triclosan - Exploratory ab initio structural analyses. J. Mol. Struct. (THEOCHEM) 666-667; 581-586.
• 82. G. N.Zamarbide, M. R. Estrada, M. A. Zamora, L. L.Torday, R. D.Enriz, F. Tomás Vert and I. G.Csizmadia. (2003) An Ab Initio Conformational Study on Captopril. J. Mol. Struct. (THEOCHEM) 666-667; 599-608.
• 83. J. M.S. Law, D.Y.K. Fung, Z. Zsoldos, A. Simon, Z. Szabo, I. G. Csizmadia and A. P. Johnson. (2003) Validation of the SPROUT de novo design program J. Mol. Struct. (THEOCHEM) 666-667; 651-657.
• 84. L.L. Torday, S.J.K. Jensen, and I.G. Csizmadia (2003) Are Nitrate Esters likely to Produce Peroxy Containing Species? Med Chem Res 12:3 139-146.
• 85. T. H. Tang, D. C Fang, A. G. Harrison and I. G. Csizmadia. (2004) A computational study of the fragmentation of b₃ ions derived from protonated peptides. J. Mol. Struct. (THEOCHEM) 675; 79-93.
• 86. G. A. Chass, C. N. J. Marai, D. H. Setiadi, I. G. Csizmadia and A. G. Harrison. (2004) 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. J. Mol. Struct. (THEOCHEM) 675; 149-162.
• 87. T. Beke, I. G. Csizmadia, A. Perczel (2004) On the flexibility of beta-peptides
  J. Comput. Chem. 25 (2): 285-307
• 88. A. Perczel, P. Hudaky, A. K. Fuzery, I. G. Csizmadia. (2004) Stability issues of covalently and noncovalently bonded peptide subunits. J. Comp. Chem. 25 (8): 1084-1100.
• 89. D. R. P. Almeida, D. M. Gasparro, F. Fulop, I. G. Csizmadia, (2004) Pharmacophore fragment-based prediction and gas-phase ab initio optimization of carvedilol conformations. J. Phys. Chem. A. 108 (29): 6239-6247
• 90. D. R. P. Almeida, D. M. Gasparro, T. A. Martinek, F. Fulop, I. G. Csizmadia, (2004) Resolution of Carvedilol's Conformational Surface via Gas and Solvent Phase Density Functional Theory Optimizations and NMR Spectroscopy. J. Phys. Chem. A. 108 (38): 7719-7729.
• 91. J. M. S. Law, D. H. Setiadi, G. A. Chass, I. G. Csizmadia, B. Viskolcz. (2005) Flexibility of "Polyunsaturated Fatty Acid Chains" and Peptide Backbones: A Comparative ab initio Study. J. Phys. Chem. A. 109 (3): 520-533.
• 92. A. Láng, I. G. Csizmadia and A. Perczel (2005) Peptide Models XLV. Conformational Properties of N-Formyl-L-Methioninamide and its Relevance to Methionine in Proteins. Proteins. 58 (3): 571 - 588.
• 93. S. Yarligan, C. Ogretir, I. G. Csizmadia, E. Acikkalp, H. Berber, T. Arslan. (2005) An ab initio study on protonation of some substituted thiazole derivatives. J. Mol. Struct. (THEOCHEM) 715 (1-3); 199-203.
• 94. M. A. Sahai, T. A. K. Kehoe, J. C. P. Koo, D. H. Setiadi, G. A. Chass, B. Viskolcz, B. Penke, E. F. Pai, I. G. Csizmadia. (2005) First Principle Computational Study on the Full Conformational Space of L-Proline Diamides. J. Phys. Chem. A. 109 (11); 2660-2679.
• 95. Z. Mucsi, A. Szabó, I. Hermecz, Á. Kucsman, I. G. Csizmadia. (2005) Modelling Rate-Controlling Solvent Effects. The Pericyclic Meisenheimer Rearrangement of N-propargylmorpholine N-oxide. J. Am.Chem. Soc. 127(20); 7615-7631.
• 96. G. A. Chass, R. S. Mirasol, D. H. Setiadi, T. H. Tang, W. Chin, M. Mons, I. Dimicoli, J. P. Dognon, B. Viskolcz, S. Lovas, B. Penke, I. G. Csizmadia (2005) Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH₂ by RHF, DFT, MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data, J. Phys. Chem. A 109(24); 5289-5302.
• 97. A. Perczel, Z. Gaspari, I. G. Csizmadia (2005) Structure and stability of beta-pleated sheets. J. Comp. Chem. 26 (11); 1155-1168.
• 98. T-H. Tang, E. Deretey, S. J. Knak Jensen, I. G. Csizmadia (2006) Hydrogen bonds: Relation between lengths and electron densities at bond critical points. The Eur. Phys. J. D.37, 217-222
• 99. B. Viskolcz, S. N. Fejer, M. Szori, I. G. Csizmadia. (2006) Thermodynamic functions of conformational changes I. A comparative first principle study on 1,2-disubstituted ethanes Mol. Phys. 104, 795 - 803.
• 100. T. Beke, A. Czajlik, I. G. Csizmadia, A. Perczel.(2006) Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods. Physical Biology, 3, 1-14.
• 101. B. Viskolcz, S. N. Fejer, I.G. Csizmadia, (2006) Thermodynamic Functions of Conformational Change II: Conformational Entropy as a Measure of Information Accumulation. J. Phys Chem. A 110, 3808-3813.
• 102. T. Beke, I. G. Csizmadia, A. Perczel.(2006) Theoretical study on tertiary structure elements of b-peptides: Nanotubes formed from Parallel-Sheet-Derived Assemblies of b-peptides. J. Am Chem. Soc. J. Am. Chem. Soc. 128, 5158 - 5167.
• 103. J.M.S. Law, M. Szőri, R. Izsak, B. Penke, I.G. Csizmadia B. Viskolcz (2006) Folded and Unfolded Conformations of ω-3 Polyunsaturated Fatty Acid Family: CH₃-CH₂-[CH=CH-CH₂-]_N-[CH₂]_M-COOH. A First Princple Study J. Phys. Chem. A, 110, 6100-6111.
• 104. M. A. Sahai, S. N. Fejer, B. Viskolcz, E. F. Pai, I. G. Csizmadia (2006) A First-Principle Computational Study on the Full Conformational Space of L-Threonine Diamide, Energetic stability of cis and trans isomers. J. Phys. Chem. A. 110, 11527-11536.
• 105. M. F. Masman, A. M. Rodríguez, L. Svetaz, S. A. Zacchino, C. Somlai, I. G. Csizmadia, B. Penke, R. D. Enriz (2006) Synthesis and Conformational analysis of His-Phe-Arg-Trp-NH₂ and analogues with antifungal properties. Bioorg Med Chem. 14, 7604-7614.
• 106. M. Szőri C. Fittschen, I. G. Csizmadia, B. Viskolcz (2006) Allylic Hydrogen Abstraction Mechanism I.The potential Energy Surface for the Reaction of Propene with OH Radical. J. Chem. Comp. Theory 2, 1575 - 1586
• 107. R. Izsak, B. Jojart, I.G. Csizmadia, B. Viskolcz (2006) The Role of Aromacity, Ring strain and Stereochemistry of Selected Disulphides and their congeners in the oxidative linkage of DNA strands at the Major Grove. A Computational Study. J. Chem. Inf. Mod. 46, 2527 - 2536.
• 108. S.N. Fejer I.G. Csizmadia and B. Viskolcz (2006) Conformational Network of Glycine Diamide Folding, Entropy Lowering and Informational Accumulation. J. Phys. Chem. A, 110, 13325 - 13331
• 109. Z. Mucsi, B. Viskolcz, I. G. Csizmadia (2007) A Quantitaive Scale for the Degree of Aromaticity and Anti-aromaticity. A comparison of Theoretical and Experimental Enthalpies of Hydrogenation. J. Phys. Chem. A. 111, 1123-1132
• 110. B. Viskolcz, M. Szori, R. Izsak, S. N. Fejer, I. G. Csizmadia (2007) Thermodynamic Functions of Conformational Changes. Functional Analysis of Conformational Entropy of substituated ethane and methanol. Int. J. Quantum Chem. 107, 1826-1834
• 111. Z. Mucsi, T. Kötvélyesi, B. Viskolcz, I. G. Csizmadia, G. Keglevich (2007) Can four member heterophosphete structures exist? Heterogen hetero-antiaromaticity as a destabilizing effect. European J. Org. Chem. 1759-1767
• 112. Milan Szori, Tamas Abou-Abdo, Christa Fittschen, Imre G. Csizmadia and Bela Viskolcz (2007) Allylic H-abstraction hydrogen abstraction from 1,4 type polyalkenes as a model for free radical trapping by polyunsaturated fatty acids (PUFAs) Phys. Chem Chem Phys., 9,1931-1940.
• 113. M. A. Sahai, M. Szori, B. Viskolcz, E. F. Pai, I.G. Csizmadia (2007) Transition State Infrared Spectra for the Trans → Cis Isomerization of a Simple Peptide Model. J. Phys. Chem. A 111, 8384 -8389
• 114. Michelle A. Sahai, Bela Viskolcz, Emil F. Pai, Imre G. Csizmadia (2007) "Quantifying the Intrinsic Effects of Two Point Mutation Models of Pro-Pro Diamino Acid Diamide. A First-Principle Computational Study." J. Phys. Chem.-B 111, 11592-11602
• 115. Alice Maetzke, Svend J. Knak Jensen, Imre G. Csizmadia (2007) Putative mechanisms of peroxybicarbonate formation. Chem. Phys. Letters 448, 46-48
• 116. M. A. Sahai, B. Viskolcz, E. F. Pai and I.G.Csizmadia (2007) Quantifying the Intrinsic Effects of Two Point Mutation Models of Pro-Pro-Pro triamino acid diamide. A First-Principle Computational Study, J. Phys. Chem.-B 111,13135-13142
• 117. B. Viskolcz, S.N. Fejer S.J. Knak Jensen, A Perczel and I.G. Csizmadia (2007) Information Accumulation in Helical Oligopeptide Structures Chem. Phys.Letters 450,123-126
• 118. Z. Mucsi, A. Tsai, M. Szori, G.A. Chass, B. Viskolcz, I.G. Csizmadia, (2007): "A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force" J. Phys. Chem.-A 111, 13245-13254
• 119. Zoltán Mucsi, Imre G. Csizmadia, (2007), The antiaromaticity of four and five-membered P-heterocycles Current Organic Chemistry
• 120. Z. Mucsi, I. Hermecz, B. Viskolcz, I. G. Csizmadia, G. Keglevich (2007): "Can four member heterophosphete structures exist? The Influence of Exocyclic Phosphorous Substituents on Intrinsic Stability". Tetrahedron