0CHASS, Gregory A.

- CV 2009/12/17

NAME: CHASSE, Gregory A.

DATE OF BIRTH: 1973/04/19
PLACE OF BIRTH: Canada
CITIZENSHIP: Canadian
TELEPHONE: +44-(0)1248-382381 / +86-(10)8322-7098
e-MAIL: chs40a@bangor.ac.uk, gchass@gmail.com, gchass@giocomms.org

ACADEMIC EXPERIENCE:
Professorial
Dates Field Place Title
Sep2006-present Theoretical Chemistry U. Wales (UK) Research Lecturer
Apr2008-present Materials Science Hong Kong U. (HK) Honorary Assoc. Prof.
Dec2005-Sep2006 Theoretical Chemistry Beijing Normal U. (CN) Visiting Professor

RESEARCH FELLOWSHIPS
Dates Field Place Research Director
Apr2004-Nov2005 Organometallic Chem. York U. (CA) ORGAN, Michael G.
Mar2004-Dec2004 Theoretical Phys. U. Zaragoza (ES) ALONSO, Jose Luis
Sep2002-Jan2004 Biophysical Chem. Creighton U.(US) LOVAS, Sandor
Dec2001-Aug2002 Physical Chem. U. Toronto(CA) HARRISON, Alex G.

EDUCATION:
Date Discipline Degree Institution
Jul1998-Dec2001 Medic. Chem. Ph.D. (Summa cum Laude) U. Szeged (HU)
Sep1994-Jun1998 Chem. B.Sc. U. Toronto (CA)
Ph.D. Thesis Title: Investigation of the structural stability and anti-oxidant activity of lycopene isomers by
quantum mechanical calculations and experimental determination of ionisation potential.

METHOD EXPERTISE:
● Computation/Theory (DFT and post-HF, Atoms-In-Molecules)
● Vibrational Spectroscopy (Neutrons & FTIR)
● Muon-Spin Resonance Spectroscopy for anti-oxidants and radicals
● Mass Spectrometry, cone-voltage collision-induced-dissociation (CID-MS)

SCIENTIFIC AREAS:
● Rational design of novel Ni- and Pd-based homogeneous cross-coupling catalysts
● Fundamental understanding of the role of solvent and counter-ions in homogeneous catalysis
● Characterisation of weakly polar interactions and reactivity in molecular systems
● Radical-scavenging mechanisms and radical structures of flavenoid anti-oxidants
● Molecular bases of (bio)activity in short peptides and traditional Chinese medicines
● Characterisation and design of novel (bio)implant materials for end-use in dentistry
● Protein fragmentation pathways and associated mechanism in mass spectrometry
HONOURS AND DISTINCTIONS:
Date Award Place
Apr2009 Honorary Associate Professorship Hong Kong U. (HK)
Apr2008 Honorary Associate Professorship Hong Kong U. (HK)
Apr2004 Teaching Excellence Award U. Toronto (CA)
Jun2003 1st prize oral presentation Evolution Molecular Medicine, Szeged (HU)
Aug2002 1st prize poster presentation WATOC’02, Lugano (CH)

TEACHING EXPERIENCE:
Date Institution Experience
Sep2009-present U. Wales 8 Undergrad/Grad Courses in Phys. Chem.
Sep2008-Jun2009 U. Wales 7 Undergrad/Grad Courses in Phys Chem
Sep2007-Jun2008 U. Wales 7 Undergrad/Grad Courses in Phys Chem
Sep2006-Aug2007 U. Wales 5 Undergrad/Grad Courses in Phys Chem
Dec2005-Aug2006 Beijing Norm U. Graduate courses in Quantum Chemistry
Sept2004-Jun2006 U. Toronto External Advisor to M.Sc. students
Jun2002-Aug2002 Creighton U. Lead Instructor NSF-summer school for inner-city youth
Sep2002-Apr2003 Creighton U. Lecturer of Graduate Seminars Molec Computing.
Jul1999-Jun2004 U. Toronto Lecturer of Undergraduate Research Courses

COLLABORATIONS:
Field Collaborator Place Country
Theoretical Chemistry Pro. CSIZMADIA, I. Dept. Chem., U. Toronto CA
Materials Chemistry Prof. DARVELL, B. Dent. Mat. Sci., Hong Kong U. HK
Dental Implants Prof. DOBO-NAGY, C. Dentistry, Semmelweiss U. HU
Theoretical Chemistry Prof. FANG, D-C. Dept. Chem., Beijing Normal U. CN
Theoretical Physics Prof. ECHINIQUE, P. Dept. Theor. Phys., U. Zaragoza ES
Chemistry - Mass Spec. Prof.HARRISON, A.G. Dept. Chem., U. Toronto CA
Theoretical Chemistry Prof.HOPKINSON, A.C. Dept. Chem., York U. CA
Molecular Physics Dr. KARGL, F. DLR, Cologne DE
Materials Chemistry Prof. OLAH, G. Loker Hydrocarbon Inst., USC US
Organometallic Chem. Prof. ORGAN, M. G. Dept. Chem., York U. CA
Protein BioChemistry Dr. STELLETTA, C. Veter. Biochem., U. Padova IT
Biophysics - ESR Prof. ZHAO, B-L. Inst. Biophys., Chin. Acad. Sci. CN

LANGUAGES
Language Spoken Read Written
English Native Native Native
French Fluent Native Fluent
Italian Fair Advanced Basic
Spanish Fair Advanced Basic
Mandarin Fair Basic Basic
Grants
“Vibrational spectroscopy on novel N-heterocyclic Pd-catalysts.“ (application reference RB920453)
Funded by STFC: £44,000 (Ref. TBA) [01/09/2009 - 31/03/2010]
Partners: Dr. KARGL, Florian, Institute of Materials Physics in Space, German Aerospace Centre
(DLR), Cologne, Germany

“Characterisation of Green-Tea Radical Scavengers by Avoided Level Crossing Muon Spin Resonance
and High-Level Computations.“ (application reference RB920417)
Funded by STFC: £66,000 (Ref. TBA) [01/09/2009 - 31/03/2010]
Partners: Dr. KARGL, Florian, Institute of Materials Physics in Space, German Aerospace Centre
(DLR), Cologne, Germany

“Peptide folding as a prelude to protein folding: stabilisation interactions in secondary structures of

selected oligo-peptide sequences.“
Funded by CNR (Italy): €72,000 (Ref. TBA) [01/09/2009 - 31/12/2009]
Partners: Dr. STELLETTA, Calogero, Veterinary Medicine, Universita degli Studi di Padvoa, Italy;
Dr. KARGL, Florian, Institute of Materials Physics in Space, German Aerospace Centre (DLR),
Cologne, Germany

*Dr. KARGL, Florian’s present address

Current
“Characterisation of conformational probability distributions in short oligo-peptides.“
Funded by TEAGASC: £90,000, [01/09/2009 - 31/08/2012]

“Methyl-group librational dynamics in NHC catalysts at low temperatures.“

Funded by STFC: €145,000 (Ref. 7-04-63) [01/01/2009 - 31/12/2009]
Partners: Dr. KARGL, Florian, Aberystwyth University, Aberystwyth, UK; Prof. FANG De-Cai,
Beijing Normal University, Beijing, China

“Charactersation of weakly polar interactions from dynamics of N- and C-protected Phe- and Pro-
containing dipeptides. “
Funded by STFC: €96,000, [01/01/2009 - 31/12/2009]
Partners: Dr. KARGL, Florian, Aberystwyth University, Aberystwyth, UK

“Low-energy vibrational dynamics of Pd-NHC catalysts.“

Funded by STFC: £44,000, [01/01/2009 - 31/12/2009]
Partners: Dr. KARGL, Florian, Aberystwyth University, Aberystwyth, UK

Previous:
“Alkyl-group dynamics as a basis for differing Pd-NHC catalytic efficiencies.“
Funded by STFC: €160,000 (Ref. 7-04-56) [01/01/2008 - 31/12/2008]
Partners: Dr. KARGL, Florian, Aberystwyth University, Aberystwyth, UK; Prof. FANG De-Cai,
Beijing Normal University, Beijing, China

“Functional Intermetallics: Towards a Full Characterisation of Dental Silver Amalgam phases by

Density Functional Theory and Experiment.”
Funded by EPSRC: 36,000 hours super-computing resources at RAL [01/04/2008-present]

** STFC and CRG funding are estimated at £11,000 / €12,000 per day.
PUBLISHED PAPERS: 79 in Refereed Journals (~½ as corresponding author)
SELECTED PUBLICATIONS:

Gregory A. Chass,* Eric Assen B. Kantchev,* De-Cai Fang*, The fine balance between one cross-coupling and
two beta-hydride, elimination pathways: A DFT mechanistic study of Ni(pi-allyl)2-catalyzed cross-coupling of
alkyl halides and alkyl, Grignard reagents, Chem. Commun. (2010), doi: 10.1039/B922326F

Mu W-H., G. A. Chasse, D-C. Fang*, A Synergy Between Experiment and Theory for the Formation of
Pyridine and Pyrrole Derivatives from Selected Butadienes and Organolithium Reagents: Mechanism, Sol-
vent and Substituent Effect, Organometallics, (in press)

C. J. O'Brien*, J. L. Tellez, Z. S. Nixon, L. J. Kang, K. C. Przeworski, G. A. Chass*, Recycling the Waste:

The Development of a Catalytic Wittig Reaction
Angew. Chem. Int. Ed., 48 (37) (2009) 6836-6839, Designated a ‘Hot Article‘ of 2009

Zoltán Mucsi*, Gregory A. Chass*, Imre G. Csizmadia, Systemic energy management by strategically lo-
cated functional components within molecular frameworks, determined by systems chemistry, Phys. Chem.
B., 113 (30) (2009), 10308-10314

Gregory A. Chass*, Christopher J. O'Brien, Eric Assen B. Kantchev, Wei-Hua Mu, De-Cai Fang*, Alan C.
Hopkinson, Imre G. Csizmadia, Michael G. Organ*, Density Functional Theory (DFT) Investigation of the
Alkyl-Alkyl Negishi Cross-Coupling Reaction Catalyzed by N-heterocyclic Carbene (NHC)-Pd Complexes,
Chem. Eur. J., 15 (17), 4281-4288

Michael G. Organ*, Gregory A. Chass, De-Cai Fang, Alan C. Hopkinson, Cory Valente (2008), Pd-NHC
(PEPPSI) Complexes: Synthetic Utility and Computational Studies into their Reactivity, Synthesis, 17,
2776–2797

O’Brien, C. J., Kantchev, E. A. B., Valente, C., Hadei, N., Chass, G. A., Lough A., Hopkinson, A., Organ,
M.G.* (2006), Easily prepared air- and moisture-stable Pd-NHC (NHC = N-heterocyclic carbene) complexes: A
reliable, user-friendly, highly active palladium precatalyst for the Suzuki-Miyaura reaction, Chem. A Eur. J., 12
(18), 4743-4748

Christopher J. O'Brien, Eric Assen B. Kantchev, Gregory A. Chass, Niloufar Hadei, Alan C. Hopkinson,
Michael G. Organ*, David H. Setiadi, Ting-Hua Tang and De-Cai Fang (2005), Towards the Rational
Design of Palladium-N-Heterocyclic Carbene Catalysts by a Combined Experimental and Computational
Approach, Tetrahedron, 61 (41), 9723-9735

Gregory A. Chass*, Reinard S. Mirasol, David H. Setiadi, Ting-Hua Tang, Wutharath Chin, Michel Mons,
Iliana Dimicoli, Jean-Pierre Dognon, Bela Viskolcz , Sándor Lovas, Botond Penke and Imre G. Csizmadia
(2005), Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH 2 by RHF, DFT,
MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data, J. Phys. Chem. A, 109 (24),
5289-5302

Alonso, J. L*, Chass, G. A., Csizmadia, I. G., Echenique, P., Tarancon, A (2004), Do Theoretical Physicists
Care About the Protein Folding Problem? in "Meeting on Fundamental Physics 'Alberto Galindo'", Alvarez-
Estrada R. F. et al. (Ed.), Madrid: Aula Documental, 2004

G. A. Chass, C. N. J. Marai, A. G. Harrison* and I. G. Csizmadia (2002), Fragmentation Reactions of a 2

Ions Derived From Deprotonated Dipeptides – A Synergy Between Experiment and Theory, J. Phys. Chem.
A., Beauchamp Dedication Issue, 106, 9695-9704

G. A. Chass, S. Lovas*, R. F. Murphy and I. G. Csizmadia (2002), The role of enhanced Aromatic -
electron Donating Aptitude of the Tyrosyl Sidechain with Respect to that of Phenylalanyl in Intramolecular
Interactions, The Eur. Phys. J. D, 20, 481-497

G. A. Chass*, M. A. Sahai, J. M. S. Law, S. Lovas, Ö. Farkas, A. Perczel, Jean-Louis Rivail, 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 (2), 933-968
Appendix – Full Publication List
Papers Published (79) or in-press (1)
(H-Index = 12.0 with 315 NON Self-Citations for search string:
chass* ga OR chass g OR chasse g (searched on 2009/12/15)

80. Richard Andrew Davies, Shaghayegh Ardalan, Wei-Hua Mu, Kun Tian, Fariborz Farsaikiya, Brian W. Darvell,
Gregory A. Chass*, Geometric, Electronic and Elastic Properties of Dental Silver Amalgam γ-(Ag3Sn), γ1-
(Ag2Hg3), γ2-(Sn8Hg) Phases, Comparison of Experiment and Theory, (in press)

79. Gregory A. Chass,* Eric Assen B. Kantchev,* De-Cai Fang*, The fine balance between one cross-coupling
and two beta-hydride, elimination pathways: A DFT mechanistic study of Ni(pi-allyl)2-catalyzed cross-coupling of
alkyl halides and alkyl, Grignard reagents, Chem. Commun. (2010), doi: 10.1039/B922326F

78. Mu W-H., G. A. Chasse, D-C. Fang*, A Synergy Between Experiment and Theory for the Formation of Pyri-
dine and Pyrrole Derivatives from Selected Butadienes and Organolithium Reagents: Mechanism, Solvent and
Substituent Effect, Organometallics, ()

77. (c) C. J. O'Brien*, J. L. Tellez, Z. S. Nixon, L. J. Kang, K. C. Przeworski, G. A. Chass*, Catalytic cou-
pling: Wittig without waste
Nature Chemistry (2009), doi:10.1038/nchem.395

77 (b) C. J. O'Brien*, J. L. Tellez, Z. S. Nixon, L. J. Kang, K. C. Przeworski, G. A. Chass*, Recycling Wittig

Waste: A cyclic catalyst precursor facilitates reuse of the by-product in an olefination reaction
Chemical & Engineering News, 37 (2009), September 2, 2009

77(a) C. J. O'Brien*, J. L. Tellez, Z. S. Nixon, L. J. Kang, K. C. Przeworski, G. A. Chass* (2009), Recycling the
Waste: The Development of a Catalytic Wittig Reaction
Angew. Chem. Int. Ed., 48 (37) (2009) 6836-6839

76. Zoltán Mucsi*, Gregory A. Chass*, Imre G. Csizmadia (2009), Systemic energy management by strategically
located functional components within molecular frameworks, determined by systems chemistry, Phys. Chem. B. ,
113 (30), 10308-10314

75. Hui Wang, Imre G. Csizmadia, Istvan Marsi, Gregory A. Chasse, DeCai. Fang and Bela Viskolcz* (2009), Net-
work of Hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro Diamides A First Principle Study of Ala → Phe Point
Mutation in Proline Environment, J. Chem. Phys., 131 (3), 035105

74. Zoltán Mucsi*, Gregory A. Chass*, Imre G. Csizmadia (2009), A quantitative scale for the extent of conjuga-
tion of substituted olefins. Olefinicity percentage as a chemical driving force, J. Phys. Chem. A., 113 (7), 7953-
7962

73. Gregory A. Chass*, Christopher J. O'Brien, Eric Assen B. Kantchev, Wei-Hua Mu, De-Cai Fang*, Alan C.
Hopkinson, Imre G. Csizmadia, Michael G. Organ* (2009), Density Functional Theory (DFT) Investigation of the
Alkyl-Alkyl Negishi Cross-Coupling Reaction Catalyzed by N-heterocyclic Carbene (NHC)-Pd Complexes,
Chem. Eur. J., 15(17), 4281-4288

72. Hui Wang, Zoltan Mucsi, Imre G. Csizmadia, Gregory A. Chass, De C. Fang, Bela Viskolcz* (2009), A Pre-
lude to Design Biofriendly Nanostructural Arms using Biological Hinges as Models. First Principle Conforma-
tional Analysis on the Ala→Phe Point Mutation in Proline Environment, Phil. Nat., 1(1), 77-98

71. Pablo Echenique*, Gregory A. Chass (2009), Efficient model chemistries for peptides. II. Basis set conver-
gence in the B3LYP method, Phil. Nat., 1(1), 1-18

70. Zoltán Mucsi*, Gregory A. Chass*, Imre G. Csizmadia (2008), A quantitative scale for the extent of
conjugation of carbonyl groups. Carbonylicity percentage as a chemical driving force, J. Phys. Chem. A, 112 (38),
9153–9165

69. Michael G. Organ*, Gregory A. Chass, De-Cai Fang, Alan C. Hopkinson, Cory Valente (2008), Pd-NHC
(PEPPSI) Complexes: Synthetic Utility and Computational Studies into their Reactivity, Synthesis, 17, 2776–2797

68. Wei-Hua Mu, Gregory A. Chasse, De-Cai Fang* (2008), High-level ab initio exploration on the conversion of
carbon dioxide into oxazolidinones: The mechanism, and regioselectivity, J. Phys. Chem. A, 112(29), 6708-6714

67. Zoltan Mucsi*, Gregory A. Chass*, Imre G. Csizmadia (2008), Amidity change as a significant driving force
and thermodynamic selection rule. A synergy between experiment and theory in the study of transamidation
reactions, J. Phys. Chem. B., 112(26), 7885-7893

66. Gregory A. Chass*, Imre G. Csizmadia (2008), Conversion of Combustible Municipal Solid Waste to
Methanol, Int. J. Env. Stud., 65(5), 655-665
65. Wei-Hua Mu, Gregory Adam Chasse, De-Cai Fang* (2008), Test and modification of the van der waals radii
employed in the default PCM model, Int. J. Quant. Chem., 108(9), 1422-1434

64. Zoltan Mucsi*, Alex Tsai, Milan Szori, Gregory A. Chass*, Bela Viskolcz, Imre G. Csizmadia (2007), A
Quantitative Scale for extent of conjugation of the amide bond, the Amidity Percentage, J. Phys. Chem. A,
111(50), 13245-13254

63. O’Brien, C. J., Kantchev, E. A. B., Valente, C., Hadei, N., Chass, G. A., Lough A., Hopkinson, A., Organ,
M.G. (2006), Easily prepared air- and moisture-stable Pd-NHC (NHC = N-heterocyclic carbene) complexes: A
reliable, user-friendly, highly active palladium precatalyst for the Suzuki-Miyaura reaction, Chem. A Eur. J., 12
(18), 4743-4748

62. Chun C. P., Connor A. A., Chass G. A*. (2005), Ab initio conformational analysis of an N- and C-terminally-
protected valyl-alanine dipeptide model, J. Mol. Struct. (THEOCHEM), 729(3), 177-184

61. Christopher J. O'Brien, Eric Assen B. Kantchev, Gregory A. Chass, Niloufar Hadei, Alan C. Hopkinson,
Michael G. Organ,David H. Setiadi, Ting-Hua Tang and De-Cai Fang (2005), Towards the Rational Design of
Palladium-N-Heterocyclic Carbene Catalysts by a Combined Experimental and Computational Approach,
Tetrahedron, 61(41), 9723-9735

60. Gregory A. Chass*, Reinard S. Mirasol, David H. Setiadi, Ting-Hua Tang, Wutharath Chin, Michel Mons,
Iliana Dimicoli, Jean-Pierre Dognon, Bela Viskolcz , Sándor Lovas, Botond Penke and Imre G. Csizmadia (2005),
Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH 2 by RHF, DFT, MP2
Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data, J. Phys. Chem. A, 109(24), 5289-5302

59. Wutharath Chin*, Michel Mons, Jean-Pierre Dognon, Reinard Mirasol, Gregory Chass, Iliana Dimicoli,
François Piuzzi, Patrick Butz, Benjamin Tardivel, Isabelle Compagnon, Gert von Helden and Gerard Meijer
(2005), The gas phase dipeptide analogue CH3CO-Phe-NH2: a model for the study of side-chain/backbone
interactions in proteins, J. Phys. Chem. A, 109(24), 5281-5288

58. Law, J. M. S.*, Fejer, S. N., Setiadi, D. H., Chass, G. A., Viskolcz, B. (2005), Molecular orbital Computations
on Lipids: an Ab Initio Exploratory Study on the Conformations of Glycerol and its Fluorine Congeners, J. Mol.
Struct. (THEOCHEM), 772 (1-3), 79-96

57. Michelle A. Sahai*, Tara A. K. Kehoe, Joseph C. P. Koo, David H. Setiadi, Gregory A. Chass, Bela Viskolcz,
Botond Penke, Emil F. Pai and Imre G. Csizmadia (2005), First Principle Computational Study on the Full
Conformational Space of L-Proline Diamides, J. Phys. Chem. A, 109(11), 2660-2679

56. J. M. S. Law*, D. H. Setiadi, G. A. Chass, I. G. Csizmadia, B. Viskolcz. (2004) Flexibility of

“Polyunsaturated Fatty Acid Chains” and Peptide Backbones: A Comparative ab initio Study. J. Phys. Chem. A.,
109(3), 520-533

55. Alonso, J. L*, Chass, G. A., Csizmadia, I. G., Echenique, P., Tarancon, A., Do Theoretical Physicists Care
About the Protein Folding Problem? in "Meeting on Fundamental Physics 'Alberto Galindo'", Alvarez-Estrada R.
F. et al. (Ed.), Madrid: Aula Documental, 2004

54. C. N. J. Marai, G. A. Chass, A. B. Doust, G. D. Scholes* (2004) An ab initio conformational. study on 2,3-di-
hydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles. J. Mol. Struct. (THEOCHEM),
680, 219-225

53. G. A. Chass, C. N. J. Marai, D.H. Setiadi, I. G. Csizmadia, 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

52. 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

51. G. A. Chass* (2003), Toward A Computed Structure Database: Methodology for Effective Molecular Orbital
Computations, J. Mol. Struct. (THEOCHEM), 666-667: 61-67

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

49. 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
48. 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

47. 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

46. 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

45. 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

44. 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

43. 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

42. 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

41. 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[]-Ala-NH-Me
- An ab initio and DFT Study, J. Mol. Struct. (THEOCHEM) 666-667: 321-326

40. 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

39. 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 α-turns of Peptides, J. Mol.
Struct. (THEOCHEM) 666-667: 355-359

38. G.F.C. Yeung, D. H. Setiadi, G. A. Chass* and I. G. Csizmadia (2003), An Exploratory Conformational
Analysis of D and L α-6-deoxyglucose: An ab initio and DFT approach, J. Mol. Struct. (THEOCHEM) 666-667:
393-396

37. J.H. Keller, G. A. Chass* and I. G. Csizmadia (2003), An Isodesmic Comparison of the C 1 Modified Reduced
Pteridine Ring as a Folic Acid Model, J. Mol. Struct. (THEOCHEM) 666-667: 409-414

36. 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

35. 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

34. 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 α-tocopherol and its selected congeners, J. Mol. Struct. (THEOCHEM) 666-667: 439-443

33. 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

32. 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: 581-568

31. T. A. Pecora, M. C. Owen, C. N. J. Marai, D. H. Setiadi and G. A. Chass* (2003), Bridging the Gap Between
Pure Science and the General Public: Comparison of the Informational Exchange for these Extremeties in
Scientific Awareness, J Mol. Struct. (THEOCHEM) 666-667: 699-706

30. D. H. Setiadi*, G. A. Chass, L. L. Torday, A. Varro and J. Gy. Papp (2003), Vitamin E Models. Shortened
Sidechain Models of α, β, γ and  Tocopherol and Tocotrienol. A Density Functional Study, J. Mol. Struct.
(THEOCHEM) 637, 11-26

29. I. Bagyi*, B. Balogh, A. Czajlik, O. Elias, Z. Gaspari, V. Gergely, I. Hudaky, P. Hudaky, A. Kalaszi, L.
Karolyhazy, K. Keseru, R. Kiss, G. Krajsovszky, B. Lang, T. Nagy, A. Racz, A. Szentesi, T. Tabi, P. Tapolcsanyi,
J. Vaik, J.C.P. Koo, G. A. Chass, O. Farkas, A. Perczel, P. Matyus. (2003) Generation and analysis of the
conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N '-methylamide. An exploratory ab
initio studyJ. Mol. Struct. (THEOCHEM) 625, 121-136

28. T. J. Sull, G. A. Chass*, A. V. Varro and J. Gy. Papp (2003), A Comparative Conformational Analysis of
Selected CNS Stimulants, J. Mol. Struct. (THEOCHEM) 623, 51-62

27. J. C. C. Liao, J. C. Chua, G. A. Chass*, A. Perczel, A. Varro and J. Gy. Papp (2003), An Assessment of the
Chiral Environment Created by Adjacent D- and L-Alanyl Residues on a Glycine Unit Within the Tripeptide N-
Ac-Ala-Gly-Ala-NH-Me. An Exploratory Study, J. Mol. Struct. (THEOCHEM), 621 (3), 163-187

26. D. H. Setiadi*, G. A. Chass, L. L. Torday, A. Varro and J. Gy. Papp (2003), Vitamin E models. Can the anti-
oxidant and pro-oxidant dichotomy of alpha-tocopherol be related to ionic ring closing and radical ring opening
redox reactions?, J. Mol. Struct. (THEOCHEM) 620, 93-106

25. J. C. P. Koo*, G. A. Chass, L. L. Torday, A. V. Varro and J. Gy. Papp (2003), Conformational dependence of
the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamide , J. Mol.
Struct. (THEOCHEM) 620 (2-3), 231-255

24. J. M. S. Law, G. A. Chass*, L. L. Torday, J. Gy. Papp (2002), Molecular Computations on Lipids A
Numbering System for Phospholipids and Triglycerides, J. Mol. Struct. (THEOCHEM) 619, 1-20

23. A. R. Sheraly, R. V. Chang, G. A. Chass*, L. L. Torday, A. Varro and J. Gy. Papp (2002), Multidimensional
Conformational Analysis of the Sidechain conformers of the Fully Extended Backbone ( L) of N-Ac-
Homocysteine-NH-Me. An Ab Initio Exploratory Study, J. Mol. Struct. (THEOCHEM), 619 (1-3), 21-35

22. J. C. P. Koo*, J. S. W. Lam, S. J. Salpietro, G. A. Chass, R. D. Enriz, L. L. Torday, A. V. Varro and J. Gy.
Papp (2002), How Reliable Could Economic Hartree-Fock Computations Be In Studying Large, Folded Peptides?
A Comparative HF and DFT Case Study on N- and C-Protected Aspartic Acid, J. Mol. Struct. (THEOCHEM), 619
(1-3), 143-194

21. 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

20. 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 (43), 10423-10436

19. G. A. Chass, C. N. J. Marai, A. G. Harrison* and I. G. Csizmadia (2002), Fragmentation Reactions of a2 Ions
Derived From Deprotonated Dipeptides – A Synergy Between Experiment and Theory, J. Phys. Chem. A.,
Beauchamp Dedication Issue, 106, 9695

18. G. A. Chass, S. Lovas*, R. F. Murphy and I. G. Csizmadia, The role of enhanced Aromatic -electron
Donating Aptitude of the Tyrosyl Sidechain with Respect to that of Phenylalanyl in Intramolecular Interactions,
Eur. Phys. J. D, 20, 481-497

17. 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, Eur. Phys. J. D, 20,
499-511

16. D. H. Setiadi*, G. A. Chass, L. L. Torday, A. V. Varro and J. Gy. Papp, I. G. Csizamdia (2002), The Effect of
Heteroatom substitution in 2-Ethyl-2-Methyl Chroman and 2-Ethyl-2-Methyl-6-Hydroxychroman, Eur. Phys. J. D,
20, 609-618

15. D. H. Setiadi*, G. A. Chass, L. L. Torday, A. V. Varro and J. Gy. Papp (2002), Vitamin E Models,
Conformational Analysis and Stereochemistry of Tetralin, Chroman, Thiochroman and Selenochroman, J. Mol.
Struct. (THEOCHEM), 594 (3), 161-172

14. G. A. Chass*, M. A. Sahai, J. M. S. Law, S. Lovas, Ö. Farkas, A. Perczel, Jean-Louis Rivail, 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. Quant Chem., P. Ö. Löwdin Memorial Issue,
90, 933-968

13. 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

12. K. S. Lau, A. Mantas, G. A. Chass, F. H. Ferretti, M. Estrada, G. Zamarbid and Imre 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

11. A. Mehdizadeh*, G. A. Chass*, O. Farkas, A. Perczel, L. L. Torday, A. Varro and J. Gy. Papp, ( 2002),
Conformational Effects of One Glycine Residue on the Other Glycine Residues in the Ac-Gly-Gly-Gly-NHMe
Motif An Ab Initio Exploratory Study, J. Mol. Struct. (THEOCHEM) 588, 187-200

10. A. B. McKaugh, A. J. Lough and G. A. Chass (2002), Chemical Structure of Chlorination Product of
Tribromethylene, J. Mol. Struct. (THEOCHEM) 583, 145-151

9. G. A. Chasse*, M. L. Mak, E. Deretey, I. Farkas, L. L. Torday, J. G. Papp, D. S. R. Sarma, A. Agarwal, A.

Sujak, S. Agarwal, A. V. Rao (2001) An ab initio computational study on selected lycopene isomers, J. Mol.
Struct. (THEOCHEM) 571, 27-37

8. G. A. Chasse*, K. P. Chasse, A. Kucsman, L. L. Torday, J. G. Papp, (2001) Conformational Potential energy

surfaces of a Lycopene model, J. Mol. Struct. (THEOCHEM) 571, 7-26

7. S. E. Villagra*, M. B. Santillian, A. M. Rodriguez, G. A. Chasse, M. L. Freile, S. Zacchino, R. D. Enriz and P.

Matyus (2001) Dynamic Chirality in selected diaryl methane containing drugs. An exploratory ab initio
conformational study, J. Mol. Struct. (THEOCHEM) 549, 217-228

6. J. A. Bombasaro*, F. D. Suvire, G. A. Chasse, G. N. Zamarbide and M. R. Estrada, (2001) Stereoelectronic

effects and dynamic chirality in ethyl nitrite (Et-ONO) computed at the HF and DFT levels of theory, J. Mol.
Struct. (THEOCHEM) 548, 39-46

5. J. C. Yeung, G. A. Chasse*, E. J. Frondozo, L. L. Torday, J. G. Papp (2001) Cationic intermediates in trans- to

cis- isomerization reactions of allyic systems. An exploratory ab initio study, J. Mol. Struct. (THEOCHEM) 546,
143-162

4. A. M. Tardity*, M. W. Klipfel, A.M. Rodriguez, F. D. Suvire, G. A. Chasse, O. Farkas, A. Perczel, and R. D.

Enriz (2001) An ab initio exploratory study of side-chain conformations for selected backbone conformations of
N-acetyl -L-glutamine-N'-methylamide., J. Mol. Struct. (THEOCHEM), 545, 29-47

3. M. F. Masman*, M. G. Amaya, A. M. Rodriguez, F. D. Suvire, G. A. Chasse, O. Farkas, A. Perczel, R. D.

Enriz (2001) An exploratory study of side-chain backbone interaction in selected conformations of N-acetyl-L-
glutamate-N'-methylamide. An ab initio study, J. Mol. Struct. (THEOCHEM), 543,203-222

2. 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

1. Marina A. Berg, Gregory A. Chasse, Eugen Deretey, Anna K. Füzéry, Brenda M. Fung, David Y. K. Fung,
Huda Henry-Riyad, Alvin C. Lin, Melody L. Mak, Athena Mantas, Manisha Patel, Irina V. Repyakh, Mima
Staikova, Salvatore J. Salpietro, Ting-Hua Tang, Judith C. Vank, in collaboration with András Perczel, Ödön
Farkas, Ladislaus L. Torday, Zoltán Székely, & Imre G. Csizmadia, (2000) Prospects in computational molecular
medicine. A millennial mega-project on peptide folding, J. Mol. Struct. (THEOCHEM) (Millennium Volume),
500, 5-58