Publications
- 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
Koo JCP Lam JSW Salpietro SJ Chass GA Enriz RD Torday LL
J Mol Struc-Theochem vol. 619, 143-194.
09-12-2002 - Molecular computations on lipids: a numbering system for phospholipids and triglyceride
Law JMS Chass GA Varro A
J Mol Struc-Theochem vol. 619, 1-20.
09-12-2002 - 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
Sheraly AR Chang RV Chass GA
J Mol Struc-Theochem vol. 619, 21-35.
09-12-2002 - A straightforward preparation of amino–polystyrene resin from Merrifield resin
Arseniyadis S Wagner A
Tetrahedron Letters, Elsevier vol. 43 (52), 9717-9719.
01-12-2002 - A rat monoclonal antibody that catalyses the hydrolysis of a nitrophenyl-beta-lactam.
Ostler EL Dean CJ Barber N Valeri M James S Resmini M Boucher G Romanov N et al.
Biochem Biophys Res Commun vol. 299 (2), 273-276.
29-11-2002 - Density functional molecular computations on protonated serotonin in the gas phase and various solvent media
Pisterzi LF Almeida DRP Chass GA Torday LL
Chem Phys Lett vol. 365 (5-6), 542-551.
13-11-2002 - Double subtractive spectrometer as a tunable high-resolution broad-bandpass optical filter
Dunstan DJ Frogley MD
Rev Sci Instrum vol. 73 (11), 3742-3746.
01-11-2002 - Polyclonal catalytic antibodies.
Ostler EL Resmini M Brocklehurst K Gallacher G
J Immunol Methods vol. 269 (1-2), 111-124.
01-11-2002 - Regio- and diastereoselectivity in TiCl4-promoted reduction of 2-aryl-substituted cis-4-methyl-5-trifluoromethyl-1,3-dioxolanes
Morelli CF Fornili A Sironi M Durı̀ L Manitto P
Tetrahedron Asymmetry, Elsevier vol. 13 (23), 2609-2618.
01-11-2002 - 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
Almeida DRP Pisterzi LF Chass GA Torday LL
J Phys Chem A vol. 106 (43), 10423-10436.
31-10-2002 - Fragmentation reactions of a(2) ions derived from deprotonated dipeptides - A synergy between experiment and theory
Chass GA Marai CNJ Harrison AG
J Phys Chem A vol. 106 (42), 9695-9704.
24-10-2002 - Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman
Setiadi DH Chass GA Varro A
J Mol Struc-Theochem vol. 594 (3), 161-172.
18-10-2002 - Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database
Chass GA Law JMS Lovas S Farkas O Perczel A Csizmadia IG
Int J Quantum Chem vol. 90 (2), 933-968.
15-10-2002 - N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding
Koo JCP Chass GA Perczel A Farkas O Varro A Papp JG
Eur Phys J D vol. 20 (3), 499-511.
01-09-2002 - The role of enhanced aromatic pi-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions
Chass GA Lovas S Murphy RF
Eur Phys J D vol. 20 (3), 481-497.
01-09-2002 - Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman
Setiadi DH Chass GA Torday LL Varro A Papp JG
Eur Phys J D vol. 20 (3), 609-618.
01-09-2002 - Conformational chiral recognition in a simple urea
Pulacchini S Abrahams I Eames J
Supramol Chem vol. 14 (4), 353-357.
01-08-2002 - 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
Koo JCP Chass GA Perczel A Farkas O Torday LL Varro A
J Phys Chem A vol. 106 (30), 6999-7009.
01-08-2002 - 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
Mehdizadeh A Chass GA Farkas O Perczel A Torday LL
J Mol Struc-Theochem vol. 588, 187-200.
26-07-2002 - ChemInform Abstract: Unprecedented Regiocontrol Using an Aldolase I Antibody.
Maggiotti V Resmini M Gouverneur V
Cheminform, Wiley vol. 33 (29), no-no.
23-07-2002 - Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone
Lau KS Mantas A Chass GA Ferretti FH Estrada M Zamarbide G
Can J Chem vol. 80 (7), 845-855.
01-07-2002 - High pressure instrumentation: Low and negative pressures
Dunstan DJ Van Uden NWA Ackland GJ
High Pressure Research vol. 22 (3-4), 773-778.
01-06-2002 - Structure of the symmetric monooxime of 1,2,3-indantrione in gas, solution and solid states
Ivanova G Abrahams I
J Mol Struct vol. 608 (2-3), 193-200.
22-05-2002 - ChemInform Abstract: Polyclonal Antibody‐Catalyzed Hydrolysis of a β‐Lactam.
Ostler EL Resmini M Boucher G Romanov N Brocklehurst K Gallacher G
Cheminform, Wiley vol. 33 (19), no-no.
14-05-2002 - Chemical structure of the chlorination product of tribromoethylene
McKague AB Lough AJ Chasse GA
J Mol Struc-Theochem vol. 583, 145-151.
19-04-2002 - Effective thermodynamic elastic constants under finite deformation
Dunstan DJ Bosher SHB Downes JR
Appl Phys Lett vol. 80 (15), 2672-2674.
15-04-2002 - Theoretical studies on the antibody-catalyzed aldol reaction involving unsymmetrical enamine intermediates.
Maggiotti V Bahmanyar S Houk KN Gouverneur V Resmini M
Abstr Pap Am Chem S vol. 223, B188-B188.
07-04-2002 - Unprecedented regiocontrol using an aldolase I antibody.
Maggiotti V Gouverneur V Resmini M
Abstr Pap Am Chem S vol. 223, B215-B215.
07-04-2002 - A theory of non-linear elasticity compatible with the Murnaghan equation of state
Downes JR Bosher SHB Dunstan DJ
HIGH PRESSURE RESEARCH. vol. 22 (1), 231-235.
01-04-2002 - Determination of the mode Gruneisen parameter of AlN using different fits on experimental high pressure data
Van Uden NWA Hubel H Hayes JM Prins AD Kuball M Dunstan DJ Downes JR Shi Y et al.
High Pressure Research vol. 22 (1), 37-41.
01-04-2002 - Unprecedented Regiocontrol Using An Aldolase I Antibody
Maggiotti V Resmini M Gouverneur V
Angewandte Chemie, Wiley vol. 114 (6), 1054-1056.
15-03-2002 - Unprecedented regiocontrol using an aldolase I antibody.
Maggiotti V Resmini M Gouverneur V
Angew Chem Int Ed Engl vol. 41 (6), 1012-1014.
15-03-2002 - Measurement and interpretation of strain by high-resolution X-ray diffraction
Dunstan DJ
Applied Surface Science vol. 188 (1-2), 69-74.
13-03-2002 - 24aWE-2 Accurate Determination of (Al_xGa_<1-x>)_<0.5>In_<0.5>P Alloy Pressure Coefficients
Harada J Fujita K Kobayashi T PrinsA A Dunstan DJ
01-03-2002 - Polyclonal antibody-catalysed hydrolysis of a beta-lactam.
Ostler EL Resmini M Boucher G Romanov N Brocklehurst K Gallacher G
Chem Commun (Camb) (3), 226-227.
07-02-2002 - A standard diamond-anvil cell adapted for work on biological molecules and soft solids
van Uden NWA Dunstan DJ Lojkowski W
HIGH PRESSURE EFFECTS IN CHEMISTRY, BIOLOGY AND MATERIALS SCIENCE. vol. 208-2, 299-302.
01-01-2002 - Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L‐ascorbic acid
Mora MA Raya A Mora‐Ramirez MA
International Journal of Quantum Chemistry, Wiley vol. 90 (2), 882-887.
01-01-2002 - Defect chemistry of the BIMEVOXes
Abrahams I
J Mater Chem vol. 12 (12), 3351-3362.
01-01-2002 - Deformation of In xGa1-xAs superlattices under bending and nanoindentation
Lloyd SJ P'ng KMY Bushby AJ Dunstan DJ Kidd P Clegg WJ
Microscopy and Microanalysis. vol. 8 (SUPPL. 2), 554-555.
01-01-2002 - Deformation of InxGa1-xAs superlatices under bending and nanoindentation
Lloyd SJ P'ng KMY BUSHBY AJ Dunstan DJ Kidd P Clegg WJ
Microscopy and Microanalysis 2002 Quebec City, Canada 4 Aug 2002 - 8 Aug 2002. vol. 8 (Suppl 2), 554-555.
01-01-2002 - Electrical Properties of Li2O-SnO2-TiO2-P2O5 glasses – Identification of temperature dependent model
Dygas JR Pietruczuk K Krok F
Mol. Phys. Rep. vol. 34, 150-156.
01-01-2002 - New polynuclear aluminium oxoalkoxides. Crystal structures of [Al-5(mu(5)-O)(mu-OBui)(8)(OBui)(5)] and [Al-8(mu(4)-O)(2)(mu-OH)(2)(mu-OBui)(10)-(OBui)(8)]
Abrahams I Bradley DC Chudzynska H Sinclair RA
J Chem Soc Dalton (2), 259-266.
01-01-2002 - Phase Stability, Structure and Electrical Conductivity in the System Bi2ZrxV1-xO5.5-(x/2)-d
Krok F ABRAHAMS I Wrobel W Chan SCM Bogusz W
International Conference on Solid State Ionics. vol. 154, 511-516.
01-01-2002 - Solid solution limits in divalent and tetravalent substituted BIMEVOXes
Krok F ABRAHAMS I Wrobel A
Mol. Phys. Rep. vol. 34, 94-99.
01-01-2002 - Structural and Electrical Correlation in BIMGVOX.05
Malys M Krok F ABRAHAMS I Wrobel W Nowinski JL Bogusz W
Mol. Phys. Rep. vol. 34, 100-104.
01-01-2002 - Structure of calcium tetrasodium bis-cyclotriphosphate CaNa4(P3O9)(2) by X-ray diffraction and solid-state NMR
Abrahams I Hawkes GE Ahmed A Franks K Bodart PR
J Chem Soc Dalton (8), 1800-1805.
01-01-2002 - Synthesis of an aminoalcohol hapten for the generation of catalytic antibodies
Florez-Alvarez J Brocklehurst K Gallacher G RESMINI M
Tet. Lett. vol. 43 (1), 171-174.
01-01-2002