Publications

 
  • A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me
    Sahai MA Setiadi DH Penke B Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 311-319.  
    29-12-2003
  • A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks
    Sahai MA Lovas S Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 169-218.  
    29-12-2003
  • An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me
    Sahai MA Motiwala SS Pai EF Penke B
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 251-267.  
    29-12-2003
  • 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
    Sahai MA Sahai MR Chass GA Penke B
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 327-336.  
    29-12-2003
  • 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
    Brijbassi SU Sahai MA Setiadi DH Chass GA
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 291-301.  
    29-12-2003
  • An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part I: 5-deoxyribose nicotinamide N-glycoside
    Lau SK Chass GA Lovas S Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 415-429.  
    29-12-2003
  • An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part II: adenosine
    Lau SK Chass GA Penke B
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 431-437.  
    29-12-2003
  • An exploratory conformational analysis of D and L beta-6-deoxyglucose. An ab initio and DFT approach
    Yeung GFC Setiadi DH Chass GA
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 393-396.  
    29-12-2003
  • An isodesmic comparison of the C-1 modified reduced pteridine ring as a folic acid model
    Keller JH Chass GA Csizmadia LG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 409-414.  
    29-12-2003
  • Asparagine - ab initio structural analyses
    Rassolian M Chass GA Setiadi DH
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 273-278.  
    29-12-2003
  • Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness
    Pecora TA Owen MC Marai CNJ Setiad DH
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 699-706.  
    29-12-2003
  • Exploratory study on the full conformation space of alpha-tocopherol and its selected congeners
    Setiadi DH Chass GA Koo JCP Penke B
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 439-443.  
    29-12-2003
  • Hexachlorophene and triclosan - exploratory ab initio structural analyses
    Connor AA Chasse GA Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 581-586.  
    29-12-2003
  • 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
    Yeganegi M Pylypenko D Choi C Chass GA Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 99-107.  
    29-12-2003
  • 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
    Liao JCC Chass GA Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 321-326.  
    29-12-2003
  • Molecular orbital computations on lipids: modular numbering
    Law JMS Koo JCP Setiadi DH Chass GA Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 445-449.  
    29-12-2003
  • Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations
    Koo JCP Lam JSW Chass GA Setiadi DH Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 279-284.  
    29-12-2003
  • The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of beta-turns of peptides
    Borics A Chass GA Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 355-359.  
    29-12-2003
  • The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane
    Kehoe TAK Peterson MR Chass GA Viskolcz B Stacho L
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 79-87.  
    29-12-2003
  • 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
    Sheraly AR Csizmadia IG
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 243-249.  
    29-12-2003
  • Improvement in hydrolytic antibody activity by change in haptenic structure from phosphate to phosphonate with retention of a common leaving-group determinant: evidence for the 'flexibility' hypothesis.
    Gul S Sonkaria S Pinitglang S Florez-Alvarez J Hussain S Thomas EW Ostler EL Gallacher G et al.
    Biochem J vol. 376 (Pt 3), 813-821.  
    15-12-2003
  • III-V semiconductors solve mechanical riddle
    Dunstan D BUSHBY AJ Gillin W
    III-Vs Review vol. 16 (9), 39-41.  
    01-12-2003
  • Toward a computed structure database: methodology for effective molecular orbital computations
    Chass GA
    Computational and Theoretical Chemistry. vol. 666, 61-67.  
    01-12-2003
  • Vitamin E models. Shortened sidechain models of alpha, beta, gamma and delta tocopherol and tocotrienol - a density functional study
    Setiadi DH Chass GA Torday LL Varro A
    J Mol Struc-Theochem vol. 637, 11-26.  
    03-10-2003
  • Poly(butylcyanoacrylate) nanoparticles for topical delivery of 5-fluorouracil
    Simeonova M Velichkova R Abrahams I
    Int J Pharm vol. 263 (1-2), 133-140.  
    16-09-2003
  • Negative effective pressures in liquid mixtures
    Van Uden NWA Hubel H Faux DA Dunstan DJ Royer CA
    High Pressure Research vol. 23 (3), 205-209.  
    01-09-2003
  • Practical non-linear elasticity theory for large strains
    Bosher SHB Dunstan DJ
    High Pressure Research vol. 23 (3), 323-327.  
    01-09-2003
  • The onset of plasticity in nanoscale contact loading
    Jayaweera NB Downes JR Frogley MD Hopkinson M Bushby AJ Kidd P Kelly A Dunstan DJ
    P Roy Soc Lond a Mat vol. 459 (2036), 2049-2068.  
    08-08-2003
  • Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding
    Fornili A Raimondi M
    Computational and Theoretical Chemistry, Elsevier vol. 632 (1-3), 157-172.  
    01-08-2003
  • Phase transitions as a function of temperature in BIMGVOX
    Malys M Krok F Abrahams I Wrobel W Kozanecka A Nowinski JL Dygas JR
    Phys Status Solidi A vol. 198 (2), 357-363.  
    01-08-2003
  • Variation in the pH-dependent pre-steady-state and steady-state kinetic characteristics of cysteine-proteinase mechanism: evidence for electrostatic modulation of catalytic-site function by the neighbouring carboxylate anion.
    Hussain S Pinitglang S Bailey TSF Reid JD Noble MA Resmini M Thomas EW Greaves RB et al.
    Biochem J vol. 372 (Pt 3), 735-746.  
    15-06-2003
  • Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N '-methylamide. An exploratory ab initio study
    Bagyi I Balogh B Czajlik A Elias O Gaspari Z Gergely V Hudaky I Hudaky P et al.
    J Mol Struc-Theochem vol. 625, 121-136.  
    05-05-2003
  • A comparative conformational analysis of selected central nervous system stimulants
    Sull TJ Chass GA Varro A
    J Mol Struc-Theochem vol. 623, 51-62.  
    04-04-2003
  • 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 Speranza G
    Cheminform, Wiley vol. 34 (15), no-no.  
    21-03-2003
  • Solvation pressure as real pressure: I. Ethanol and starch under negative pressure
    van Uden NWA Hubel H Faux DA Tanczos AC Howlin B Dunstan DJ
    J Phys-Condens Mat vol. 15 (10), 1577-1584.  
    19-03-2003
  • Physicochemical investigation of the solubilization of cobalt nitrate in sodium bis(2-ethylhexyl)sulfosuccinate reversed micelles
    Giordano C Longo A Turco Liveri V Venezia A
    Colloid and Polymer Science, Springer Nature vol. 281 (3), 229-238.  
    01-03-2003
  • 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
    Liao JCC Chua JC Chass GA Perczel A Varro A
    J Mol Struc-Theochem vol. 621 (3), 163-187.  
    28-02-2003
  • A model for the mechanism of low temperature ionic conduction in divalent-substituted gamma-BIMEVOXes
    Abrahams I
    SOLID STATE IONICS. vol. 157 (1-4), 139-145.  
    01-02-2003
  • Accurate determination of (AlxGa1-x)(0.5)In0.5P alloy pressure coefficients
    Harada J Kobayashi T Prins AD Dunstan DJ
    PHYSICA STATUS SOLIDI B-BASIC RESEARCH. vol. 235 (2), 505-508.  
    01-02-2003
  • Phase stabilisation in the pseudo-binary system Bi2MgO4-Bi2VO5.5-delta
    Abrahams I Krok F Malys M Wrobel W Chan SCM
    SOLID STATE IONICS. vol. 157 (1-4), 155-161.  
    01-02-2003
  • Reliable non-linear elastic constants
    Dunstan DJ Bosher SHB
    Physica Status Solidi B-Basic Research vol. 235 (2), 396-400.  
    01-02-2003
  • Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamide
    Koo JCP Lam JSW Chass GA Varro A
    J Mol Struc-Theochem vol. 620 (2-3), 231-255.  
    24-01-2003
  • 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?
    Setiadi DH Chass GA Varro A
    J Mol Struc-Theochem vol. 620 (2-3), 93-106.  
    24-01-2003
  • Deformation of small volumes of material studied using strained-layer superlattice structures
    P'ng KMY Bushby AJ Dunstan DJ Bahr DF Kung H Moody NR Wahl KJ
    MECHANICAL PROPERTIES DERIVED FROM NANOSTRUCTURING MATERIALS. vol. 778, 171-176.  
    01-01-2003
  • Geometrical contribution to yield strength in small volumes
    Dunstan DJ Bushby AJ Bahr DF Kung H Moody NR Wahl KJ
    MECHANICAL PROPERTIES DERIVED FROM NANOSTRUCTURING MATERIALS. vol. 778, 321-326.  
    01-01-2003
  • Investigation of the Behaviour of Sn,Pb and its intermetallic compounds during reversible lithium electrochemical intercalation
    Momchilov A Uzunova S Banov B Balova S
    J.Univ. Chem.L Technol. Metallurg. vol. 38 (2), 491-498.  
    01-01-2003
  • Molecular dynamics simulation of aqueous solutions of glycine betaine
    Civera M Fornili A Sironi M
    Chemical Physics Letters, Elsevier vol. 367 (1-2), 238-244.  
    01-01-2003
  • Molecular dynamics simulation of aqueous solutions of trimethylamine-N-oxide and tert-butyl alcohol
    Fornili A Sironi M Fornili SL
    Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 5 (21), 4905-4910.  
    01-01-2003
  • Yield of InxGa1-xAs superlattices under bending and nanoindentation
    Lloyd SJ P'ng KMY Bushby AJ Dunstan DJ Clegg WJ Bahr DF Kung H Moody NR et al.
    MECHANICAL PROPERTIES DERIVED FROM NANOSTRUCTURING MATERIALS. vol. 778, 43-48.  
    01-01-2003
  • Yield of InxGa1-xAs Superlattices Under Bending and Nanoindentation
    Lloyd SJ P’ng KMY Bushby AJ Dunstan DJ Clegg WJ
    Mrs Online Proceedings Library, Springer Nature vol. 778 (1) 
    01-01-2003