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
Sep2006-present
Theoretical Chemistry
Apr2008-present
Materials Science
Dec2005-Sep2006
Theoretical Chemistry
Place
U. Wales (UK)
Hong Kong U. (HK)
Beijing Normal U. (CN)
Title
Research Lecturer
Honorary Assoc. Prof.
Visiting Professor
RESEARCH FELLOWSHIPS
Dates
Field
Apr2004-Nov2005
Organometallic Chem.
Mar2004-Dec2004
Theoretical Phys.
Sep2002-Jan2004
Biophysical Chem.
Dec2001-Aug2002
Physical Chem.
Place
York U. (CA)
U. Zaragoza (ES)
Creighton U.(US)
U. Toronto(CA)
Research Director
ORGAN, Michael G.
ALONSO, Jose Luis
LOVAS, Sandor
HARRISON, Alex G.
EDUCATION:
Date
Jul1998-Dec2001
Sep1994-Jun1998
Discipline
Medic. Chem.
Chem.
Degree
Ph.D. (Summa cum Laude)
B.Sc.
Institution
U. Szeged (HU)
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
Apr2009
Honorary Associate Professorship
Apr2008
Honorary Associate Professorship
Apr2004
Teaching Excellence Award
Jun2003
1st prize oral presentation
Aug2002
1st prize poster presentation
TEACHING EXPERIENCE:
Date
Institution
Sep2009-present
U. Wales
Sep2008-Jun2009
U. Wales
Sep2007-Jun2008
U. Wales
Sep2006-Aug2007
U. Wales
Dec2005-Aug2006
Beijing Norm U.
Sept2004-Jun2006
U. Toronto
Jun2002-Aug2002
Creighton U.
Sep2002-Apr2003
Creighton U.
Jul1999-Jun2004
U. Toronto
COLLABORATIONS:
Field
Theoretical Chemistry
Materials Chemistry
Dental Implants
Theoretical Chemistry
Theoretical Physics
Chemistry - Mass Spec.
Theoretical Chemistry
Molecular Physics
Materials Chemistry
Organometallic Chem.
Protein BioChemistry
Biophysics - ESR
LANGUAGES
Language
English
French
Italian
Spanish
Mandarin
Experience
8 Undergrad/Grad Courses in Phys. Chem.
7 Undergrad/Grad Courses in Phys Chem
7 Undergrad/Grad Courses in Phys Chem
5 Undergrad/Grad Courses in Phys Chem
Graduate courses in Quantum Chemistry
External Advisor to M.Sc. students
Lead Instructor NSF-summer school for inner-city youth
Lecturer of Graduate Seminars Molec Computing.
Lecturer of Undergraduate Research Courses
Collaborator
Pro. CSIZMADIA, I.
Prof. DARVELL, B.
Prof. DOBO-NAGY, C.
Prof. FANG, D-C.
Prof. ECHINIQUE, P.
Prof.HARRISON, A.G.
Prof.HOPKINSON, A.C.
Dr. KARGL, F.
Prof. OLAH, G.
Prof. ORGAN, M. G.
Dr. STELLETTA, C.
Prof. ZHAO, B-L.
Spoken
Native
Fluent
Fair
Fair
Fair
Place
Hong Kong U. (HK)
Hong Kong U. (HK)
U. Toronto (CA)
Evolution Molecular Medicine, Szeged (HU)
WATOC’02, Lugano (CH)
Place
Dept. Chem., U. Toronto
Dent. Mat. Sci., Hong Kong U.
Dentistry, Semmelweiss U.
Dept. Chem., Beijing Normal U.
Dept. Theor. Phys., U. Zaragoza
Dept. Chem., U. Toronto
Dept. Chem., York U.
DLR, Cologne
Loker Hydrocarbon Inst., USC
Dept. Chem., York U.
Veter. Biochem., U. Padova
Inst. Biophys., Chin. Acad. Sci.
Read
Native
Native
Advanced
Advanced
Basic
Written
Native
Fluent
Basic
Basic
Basic
Country
CA
HK
HU
CN
ES
CA
CA
DE
US
CA
IT
CN
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 Procontaining 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,
Solvent 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
located 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-NH2 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'", AlvarezEstrada 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
Pyridine 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
coupling: 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),
Network 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
conjugation 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
Prelude to Design Biofriendly Nanostructural Arms using Biological Hinges as Models. First Principle
Conformational 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
convergence 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-terminallyprotected 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-NH2 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 2,3dihydrobilin-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:
Orbital Computations, J. Mol. Struct. (THEOCHEM), 666-667: 61-67
Methodology for Effective Molecular
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 1chloro-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),
analyses, J. Mol. Struct. (THEOCHEM) 666-667: 273-278
Asparagine - ab initio structural
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: 279284
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-NHMe, 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-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 Precomputed 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 C1 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. 5deoxyribose 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.
443
(THEOCHEM) 666-667: 439-
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
(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 NAc-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 antioxidant 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-AcHomocysteine-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
-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 7,8dihydroxyflavone, 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-Lglutamate-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