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Publications:  Dr Gregory Chasse

Mu W-H, Fang D-C, Xia S-Y et al. (2016) . Multi-Pathway Consequent Chemoselectivities of CpRuCl(PPh3 )2 /MeI-Catalysed Norbornadiene Alkyne Cycloadditions.Chemistry vol. 22, (43) 15396-15403.
10.1002/chem.201603173
http://qmro.qmul.ac.uk/xmlui/handle/123456789/15886
Tian KV, Mahmoud MZ, Cozza P et al. (2016) . Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study.Journal of Non-Crystalline Solids
10.1016/j.jnoncrysol.2016.06.027
http://qmro.qmul.ac.uk/xmlui/handle/123456789/14849
Zhu X, Chass GA, Kwek LC et al. (2015) . Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters.Journal of Physical Chemistry C vol. 119, (52) 29171-29177.
10.1021/acs.jpcc.5b09751
Bennett EL, Wilson T, Murphy PJ et al. (2015) . Structure and spectroscopy of CuH prepared via borohydride reduction.Acta Crystallogr B Struct Sci Cryst Eng Mater vol. 71, (Pt 6) 608-612.
10.1107/S2052520615015176
http://qmro.qmul.ac.uk/xmlui/handle/123456789/22120
Tian T, Chass G, DI TOMMASO D (2015) . Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements.Physical Chemistry Chemical Physics
10.1039/C5CP05650K
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11656
Tian KV, Yang B, Yue Y et al. (2015) . Atomic and vibrational origins of mechanical toughness in bioactive cement during setting.Nat Commun vol. 6,
10.1038/ncomms9631
http://qmro.qmul.ac.uk/xmlui/handle/123456789/10736
Mu W-H, Xia S-Y, Li J-X et al. (2015) . Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study.J Org Chem vol. 80, (18) 9108-9117.
10.1021/acs.joc.5b01464
Pedersen MT, Tian KV, Dobó-Nagy C et al. (2015) . Phase separation in an ionomer glass: Insight from calorimetry and phase transitions.Journal of Non-Crystalline Solids vol. 415, 24-29.
10.1016/j.jnoncrysol.2015.02.012
http://qmro.qmul.ac.uk/xmlui/handle/123456789/9713
Bennett E, Wilson T, Murphy PJ et al. (2015) . How the surface structure determines the properties of CuH.Inorg Chem vol. 54, (5) 2213-2220.
10.1021/ic5027009
http://qmro.qmul.ac.uk/xmlui/handle/123456789/6945
Jenkins S, Xiao C-X, Xu T et al. (2015) . Quantum topological resolution of catalyst proficiency.International Journal of Quantum Chemistry
10.1002/qua.24922
http://qmro.qmul.ac.uk/xmlui/handle/123456789/9712
Donnan R, Tian KV, Yang B et al. (2015) . The power of VNA-driven quasi-optics to sense group molecular action in condensed phase systems. Conference Proceedings - 2014 IEEE MTT-S International Microwave Workshop Series on: RF and Wireless Technologies for Biomedical and Healthcare Applications, IMWS-Bio 2014.
10.1109/IMWS-BIO.2014.7032416
http://qmro.qmul.ac.uk/xmlui/handle/123456789/7686
Chen Y-M, Chass GA, Fang D-C (2014) . Between a reactant rock and a solvent hard place--molecular corrals guide aromatic substitutions.Phys Chem Chem Phys vol. 16, (3) 1078-1083.
10.1039/c3cp54079k
Andreani C, Ceriotti M, Chass G et al. (2014) . Discussion: Nuclear quantum dynamics - Protons and beyond. Journal of Physics: Conference Series. vol. 571,
10.1088/1742-6596/571/1/012004
http://qmro.qmul.ac.uk/xmlui/handle/123456789/7887
Mucsi Z, Chass GA, Ábrányi-Balogh P et al. (2013) . Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.Phys Chem Chem Phys vol. 15, (47) 20447-20455.
10.1039/c3cp50868d
Lian B, Zhang L, Chass GA et al. (2013) . Pd(OAc)2-catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant-probed by density functional theory.J Org Chem vol. 78, (17) 8376-8385.
10.1021/jo4010712
Tao J-Y, Mu W-H, Chass GA et al. (2013) . Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY vol. 113, (7) 975-984.
10.1002/qua.24065
Tao J-Y, Fang D-C, Chass GA (2012) . Simplification through complexity: the role of Ni-complexes in catalysed diyne-cyclobutanone [4+2+2] cycloadditions, a comparative DFT study.Phys Chem Chem Phys vol. 14, (19) 6937-6945.
10.1039/c2cp40067g
Tian KV, Nagy PM, Chass GA et al. (2012) . Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements.JOURNAL OF MATERIALS SCIENCE-MATERIALS IN MEDICINE vol. 23, (3) 677-685.
10.1007/s10856-012-4553-2
Qin B, Ren CL, Ye RJ et al. (2010) . Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity.J AM CHEM SOC vol. 132, (28) 9564-9566.
10.1021/ja1035804
Davies RA, Ardalan S, Mu WH et al. (2010) . Geometric, electronic and elastic properties of dental silver amalgam gamma-(Ag3Sn), gamma(1)-(Ag2Hg3), gamma(2)-(Sn8Hg) phases, comparison of experiment and theory.INTERMETALLICS vol. 18, (5) 756-760.
10.1016/j.intermet.2009.12.004
Chass GA, Kantchev EAB, Fang D-C (2010) . 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 (Camb) vol. 46, (16) 2727-2729.
10.1039/b922326f
Mu WH, Chasse GA, Fang DC (2009) . 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 vol. 28, (20) 5848-5856.
10.1021/om900242g
Organ MG, Calimsiz S, Sayah M et al. (2009) . Pd N-heterocyclic carbene catalysts: How much bigger is better?.ABSTR PAP AM CHEM S vol. 238,
Chass GA, Kargl F, Fang DC et al. (2009) . The role of bulkiness in promoting Pd-NHC-catalyzed cross-couplings: A synergy between experiment, spectroscopy, and theory.ABSTR PAP AM CHEM S vol. 238,
Mucsi Z, Chass GA, Csizmadia IG (2009) . Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry.J Phys Chem B vol. 113, (30) 10308-10314.
10.1021/jp903760p
Wang H, Csizmadia IG, Marsi I et al. (2009) . Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: a first principles study of Ala-->Phe point mutation in proline environment.J Chem Phys vol. 131, (3)
10.1063/1.3173810
Mucsi Z, Chass GA, Viskolcz B et al. (2009) . A quantitative scale for the extent of conjugation of substituted olefines.J Phys Chem A vol. 113, (27) 7953-7962.
10.1021/jp805325a
Chass GA, O'Brien CJ, Hadei N et al. (2009) . Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes.Chemistry vol. 15, (17) 4281-4288.
10.1002/chem.200900042
O'Brien CJ, Tellez JL, Nixon ZS et al. (2009) . Recycling the Waste: The Development of a Catalytic Wittig Reaction.ANGEW CHEM INT EDIT vol. 48, (37) 6836-6839.
10.1002/anie.200902525
Chass GA, Csizmadia IG (2008) . Conversion of combustible municipal solid waste to methyl alcohol: An environmentally friendly technology.International Journal of Environmental Studies vol. 65, (5) 655-665.
10.1080/00207230802217095
Mucsi Z, Chass GA, Viskolcz B et al. (2008) . Quantitative scale for the extent of conjugation of carbonyl groups: "carbonylicity" percentage as a chemical driving force.J Phys Chem A vol. 112, (38) 9153-9165.
10.1021/jp8048586
Organ MG, Chass GA, Fang DC et al. (2008) . Pd-NHC (PEPPSI) complexes: Synthetic utility and computational studies into their reactivity.SYNTHESIS-STUTTGART (17) 2776-2797.
10.1055/s-2008-1067225
Mu WH, Chasse GA, Fang DC (2008) . Test and modification of the van der Waals' radii employed in the default PCM model.INT J QUANTUM CHEM vol. 108, (9) 1422-1434.
10.1002/qua.21674
Mu W-H, Chasse GA, Fang D-C (2008) . High level ab initio exploration on the conversion of carbon dioxide into oxazolidinones: the mechanism and regioselectivity.J Phys Chem A vol. 112, (29) 6708-6714.
10.1021/jp801348w
Mucsi Z, Chass GA, Csizmadia IG (2008) . Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory.J Phys Chem B vol. 112, (26) 7885-7893.
10.1021/jp8023292
Mucsi Z, Tsai A, Szori M et al. (2007) . A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force.J Phys Chem A vol. 111, (50) 13245-13254.
10.1021/jp0759325
O'Brien CJ, Kantchev EAB, Valente C et al. (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.Chemistry vol. 12, (18) 4743-4748.
10.1002/chem.200600251
O'Brien CJ, Kantchev EAB, Chass GA et al. (2005) . Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach.TETRAHEDRON vol. 61, (41) 9723-9735.
10.1016/j.tet.2005.07.101
Chun CP, Connor AA, Chass GA (2005) . Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model.J MOL STRUC-THEOCHEM vol. 729, (3) 177-184.
10.1016/j.theochem.2005.02.064
Hadei N, Kantchev EAB, O'Brien CJ et al. (2005) . Rational catalyst design and its application in sp(3)-sp(3) couplings. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 230, U3198-U3198.
Chasse G, Hopkinson AC, Kantchev EAB et al. (2005) . Towards a computed structure database: Modular and systematic approach to develop effective Pd-N-heterocyclic carbene catalysts for cross-coupling reactions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 230, U3238-U3238.
Chass GA, Mirasol RS, Setiadi DH et al. (2005) . Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data.J Phys Chem A vol. 109, (24) 5289-5302.
10.1021/jp040720i
Chin W, Mons M, Dognon J-P et al. (2005) . The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: a model for the study of side chain/backbone interactions in proteins.J Phys Chem A vol. 109, (24) 5281-5288.
10.1021/jp048037j
Law JMS, Fejer SN, Setiadi DH et al. (2005) . Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners.J MOL STRUC-THEOCHEM vol. 722, (1-3) 79-96.
10.1016/j.theochem.2004.11.049
Sahai MA, Kehoe TAK, Koo JCP et al. (2005) . First principle computational study on the full conformational space of L-proline diamides.J Phys Chem A vol. 109, (11) 2660-2679.
10.1021/jp040594i
Law JMS, Setiadi DH, Chass GA et al. (2005) . Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study.J Phys Chem A vol. 109, (3) 520-533.
10.1021/jp040546y
Marai CNJ, Chass GA, Doust AB et al. (2004) . An ab initio conformational. study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles.J MOL STRUC-THEOCHEM vol. 680, (1-3) 219-225.
10.1016/j.theochem.2004.04.040
Chass GA, Marai CNJ, Setiadi DH et al. (2004) . A Hartree-Fock, MP2 and DFT computational study of the structures and energies of '' b(2) ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities.J MOL STRUC-THEOCHEM vol. 675, (1-3) 149-162.
10.1016/j.theochem.2003.12.040
Sahai MA, Setiadi DH, Chass GA et al. (2003) . A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 311-319.
10.1016/j.theochem.2003.08.036
Sahai MA, Lovas S, Chass GA et al. (2003) . A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 169-218.
10.1016/j.theochem.2003.08.028
Sahai MA, Motiwala SS, Chass GA et al. (2003) . An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 251-267.
10.1016/j.theochem.2003.08.031
Sahai MA, Sahai MR, Chass GA et al. (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. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 327-336.
10.1016/j.theochem.2003.08.041
Brijbassi SU, Sahai MA, Setiadi DH et al. (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. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 291-301.
10.1016/j.theochem.2003.08.034
Lau SK, Chass GA, Lovas S et al. (2003) . An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part I: 5-deoxyribose nicotinamide N-glycoside. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 415-429.
10.1016/j.theochem.2003.08.117
Lau SK, Chass GA, Penke B et al. (2003) . An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part II: adenosine. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 431-437.
10.1016/j.theochem.2003.08.118
Yeung GFC, Setiadi DH, Chass GA et al. (2003) . An exploratory conformational analysis of D and L beta-6-deoxyglucose. An ab initio and DFT approach. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 393-396.
10.1016/j.theochem.2003.08.039
Keller JH, Chass GA, Csizmadia LG (2003) . An isodesmic comparison of the C-1 modified reduced pteridine ring as a folic acid model. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 409-414.
10.1016/j.theochem.2003.08.045
Rassolian M, Chass GA, Setiadi DH et al. (2003) . Asparagine - ab initio structural analyses. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 273-278.
10.1016/j.theochem.2003.08.032
Pecora TA, Owen MC, Marai CNJ et al. (2003) . Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 699-706.
10.1016/j.theochem.2003.08.097
Setiadi DH, Chass GA, Koo JCP et al. (2003) . Exploratory study on the full conformation space of alpha-tocopherol and its selected congeners. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 439-443.
10.1016/j.theochem.2003.08.051
Connor AA, Chasse GA, Setiadi DH et al. (2003) . Hexachlorophene and triclosan - exploratory ab initio structural analyses. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 581-586.
10.1016/j.theochem.2003.08.081
Yeganegi M, Pylypenko D, Hon A et al. (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. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 99-107.
10.1016/j.theochem.2003.08.018
Liao JCC, Chass GA, Setiadi DH et al. (2003) . Molecular orbital analysis of the effect of D- and L-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[beta]-Ala-NH-Me. An ab initio and DFT study. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 321-326.
10.1016/j.theochem.2003.08.038
Law JMS, Koo JCP, Setiadi DH et al. (2003) . Molecular orbital computations on lipids: modular numbering. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 445-449.
10.1016/j.theochem.2003.08.053
Koo JCP, Lam JSW, Chass GA et al. (2003) . Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 279-284.
10.1016/j.theochem.2003.08.055
Borics A, Chass GA, Csizmadia IG et al. (2003) . The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of beta-turns of peptides. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 355-359.
10.1016/j.theochem.2003.08.046
Kehoe TAK, Peterson MR, Chass GA et al. (2003) . The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 79-87.
10.1016/j.theochem.2003.08.015
Sheraly AR, Chass GA, Csizmadia IG (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. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 243-249.
10.1016/j.theochem.2003.08.030
Chass GA (2003) . Toward a computed structure database: Methodology for effective molecular orbital computations. Journal of Molecular Structure: THEOCHEM. vol. 666-667, 61-67.
10.1016/j.theochem.2003.08.014
Setiadi DH, Chass GA, Torday LL et al. (2003) . Vitamin E models. Shortened sidechain models of alpha, beta, gamma and delta tocopherol and tocotrienol - a density functional study.J MOL STRUC-THEOCHEM vol. 637, 11-26.
10.1016/S0166-1280(02)00597-3
Bagyi I, Balogh B, Czajlik A et al. (2003) . Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N '-methylamide. An exploratory ab initio study.J MOL STRUC-THEOCHEM vol. 625, 121-136.
10.1016/S0166-1280(03)00009-5
Sull TJ, Chass GA, Varro A et al. (2003) . A comparative conformational analysis of selected central nervous system stimulants.J MOL STRUC-THEOCHEM vol. 623, 51-62.
10.1016/S0166-1280(02)00661-9
Liao JCC, Chua JC, Chass GA et al. (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-NHMe: an ab initio exploratory study.J MOL STRUC-THEOCHEM vol. 621, (3) 163-187.
10.1016/S0166-1280(02)00497-9
Koo JCP, Lam JSW, Chass GA et al. (2003) . Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamide.J MOL STRUC-THEOCHEM vol. 620, (2-3) 231-255.
10.1016/S0166-1280(02)00639-5
Setiadi DH, Chass GA, Torday LL et al. (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 STRUC-THEOCHEM vol. 620, (2-3) 93-106.
10.1016/S0166-1280(02)00604-8
Koo JCP, Lam JSW, Salpietro SJ et al. (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 STRUC-THEOCHEM vol. 619, 143-194.
10.1016/S0166-1280(02)00579-1
Law JMS, Chass GA, Torday LL et al. (2002) . Molecular computations on lipids: a numbering system for phospholipids and triglyceride.J MOL STRUC-THEOCHEM vol. 619, 1-20.
10.1016/S0166-1280(01)00765-5
Sheraly AR, Chang RV, Chass GA (2002) . Multidimensional conformational analysis of the sidechain conformers of the fully extended form backbone (beta(L)) of N-Ac-homocysteine-NHMe; an ab initio exploratory study.J MOL STRUC-THEOCHEM vol. 619, 21-35.
10.1016/S0166-1280(02)00310-X
Pisterzi LF, Almeida DRP, Chass GA et al. (2002) . Density functional molecular computations on protonated serotonin in the gas phase and various solvent media.CHEM PHYS LETT vol. 365, (5-6) 542-551.
10.1016/S0009-2614(02)01488-4
Almeida DRP, Pisterzi LF, Chass GA et al. (2002) . Density functional molecular study on the full conformational space of the S-4-(2-hydroxypropoxy)carbazol fragment of carvedilol (1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]-2-propanol) in vacuum and in different solvent media.J PHYS CHEM A vol. 106, (43) 10423-10436.
10.1021/jp021253c
Chass GA, Marai CNJ, Harrison AG et al. (2002) . Fragmentation reactions of a(2) ions derived from deprotonated dipeptides - A synergy between experiment and theory.J PHYS CHEM A vol. 106, (42) 9695-9704.
10.1021/jp0208891
Setiadi DH, Chass GA, Torday LL et al. (2002) . Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman.J MOL STRUC-THEOCHEM vol. 594, (3) 161-172.
10.1016/S0166-1280(02)00299-3
Chass GA, Sahai MA, Law JMS et al. (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 vol. 90, (2) 933-968.
10.1002/qua.947
Koo JCP, Chass GA, Perczel A et al. (2002) . N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding.EUR PHYS J D vol. 20, (3) 499-511.
10.1140/epjd/e2002-00148-5
Chass GA, Lovas S, Murphy RF et al. (2002) . The role of enhanced aromatic pi-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions.EUR PHYS J D vol. 20, (3) 481-497.
10.1140/epjd/e2002-00155-6
Setiadi DH, Chass GA, Torday LL et al. (2002) . Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman.EUR PHYS J D vol. 20, (3) 609-618.
10.1140/epjd/e2002-00163-6
Koo JCP, Chass GA, Perczel A et al. (2002) . Exploration of the four-dimensional-conformational potential energy hypersurface of N-acetyl-L-aspartic acid N'-methylamide with its internally hydrogen bonded side-chain orientation.J PHYS CHEM A vol. 106, (30) 6999-7009.
10.1021/jp014514b
Mehdizadeh A, Chass GA, Farkas O et al. (2002) . Conformational effects of one glycine residue on the other glycine residues in the Ac-Gly-Gly-Gly-NHMe tripeptide motif: an ab initio exploratory study.J MOL STRUC-THEOCHEM vol. 588, 187-200.
10.1016/S0166-1280(02)00172-0
Lau KS, Mantas A, Chass GA et al. (2002) . Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone.CAN J CHEM vol. 80, (7) 845-855.
10.1139/V02-113
McKague AB, Lough AJ, Chasse GA (2002) . Chemical structure of the chlorination product of tribromoethylene.J MOL STRUC-THEOCHEM vol. 583, 145-151.
10.1016/S0166-1280(01)00807-7
Chasse GA, Mak ML, Deretey E et al. (2001) . An ab initio computational study on selected lycopene isomers.J MOL STRUC-THEOCHEM vol. 571, 27-37.
10.1016/S0166-1280(01)00424-9
Chasse GA, Chasse KP, Kucsman A et al. (2001) . Conformational potential energy surfaces of a Lycopene model.J MOL STRUC-THEOCHEM vol. 571, 7-26.
10.1016/S0166-1280(01)00413-4
Villagra SE, Santillan MB, Rodriguez AM et al. (2001) . Dynamic chirality in selected diaryl methane containing drugs. An exploratory ab initio conformational study.J MOL STRUC-THEOCHEM vol. 549, (3) 217-228.
10.1016/S0166-1280(01)00354-2
Bombasaro JA, Suvire FD, Chasse GA et al. (2001) . Stereoelectronic effects and dynamic chirality in ethyl nitrite (Et-ONO) computed at the HF and DFT levels of theory.J MOL STRUC-THEOCHEM vol. 548, 39-46.
10.1016/S0166-1280(01)00351-7
Yeung JCY, Chasse GA, Frondozo EJ et al. (2001) . Cationic intermediates in trans- to cis- isomerization reactions of allylic systems. An exploratory ab initio study.J MOL STRUC-THEOCHEM vol. 546, 143-162.
10.1016/S0166-1280(01)00441-9
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