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Australian Journal of Chemistry

Volume 63 Number 3 2010

RESEARCH FRONT: Molecular Modelling 2010

CHv63n3tocTable of Contents

CHv63n3tocPDF (128 KB)

CH10108Molecular Modelling: All the Way from Atomistic Structure to Function in Complex Systems

Sean C. Smith and Qiao Sun

pp. 343-344

CH10108 Full Text | CH10108PDF (178 KB)

CH09454Modelling Copper Binding to the Amyloid-β Peptide in Alzheimer

V. Chandana Epa, Victor A. Streltsov and Joseph N. Varghese

pp. 345-349

CH09355Interactions of Visinin-like Proteins with Phospho-inositides

Karl-Heinz Braunewell, Blessy Paul, Wassim Altarche-Xifro, Cornelia Noack, Kristian Lange and Andreas Hofmann

pp. 350-356

CH09458Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

James C. Reid, Stephen R. Williams and Debra J. Searles

pp. 357-362

CH09509Structural and Relaxation Effects in Proton Wire Energetics: Model Studies of the Green Fluorescent Protein Photocycle

Qiao Sun, Sufan Wang, Hong Zhang, Zhen Li, Christoph Pifisterer, Stefan Fischer, Shinko Nanbu and Sean C. Smith

pp. 363-370

CH09442First-Principle Study of Atomic Hydrogen Interaction with a Fluorinated Corannulene Radical

Hong Zhang, Sean C. Smith, Shinkoh Nanbu and Hiroki Nakamura

pp. 371-378

CH09456Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface

Naomi L. Haworth, Jason Y. Liu, Samuel W. Fan, Jill E. Gready and Merridee A. Wouters

pp. 379-387

CH09456 Abstract | CH09456 Full Text | CH09456PDF (1.5 MB) | CH09456Supplementary Material (891 KB) Open Access Article

CH09459Molecular Modelling of Ground- and Excited-States Vibrations in Organic Conducting Devices: Hexakis(n-hexyloxy)triphenylene (HAT₆) as Case Study

M. Zbiri, M. R. Johnson, L. Haverkate, F. M. Mulder and G. J. Kearley

pp. 388-395

CH09463Binding Mode Prediction of PDE4 Inhibitors: A Comparison of Modelling Methods

Diana S. Neale, Philip E. Thompson, Paul J. White, David K. Chalmers, Elizabeth Yuriev and David T. Manallack

pp. 396-404

CH09449Allosteric Conformational Transition in Adenylate Kinase: Dynamic Correlations and Implication for Allostery

Ming S. Liu, Billy D. Todd and Richard J. Sadus

pp. 405-412

CH09563Computational Photobiology and Beyond

Igor Schapiro, Mikhail N. Ryazantsev, Wan Jian Ding, Mark M. Huntress, Federico Melaccio, Tadeusz Andruniow and Massimo Olivucci

pp. 413-429

CH09290Adsorption and Dipole Surface Orientational Order at Liquid Surfaces

Bruce M. Law, Jae-Hie Cho, John Carpenter and Dan Smith

pp. 430-433

CH09294Concentration Depth Profiles of Inorganic Ions at Liquid Surfaces

Gunther Andersson

pp. 434-437

CH10033Synthesis of the Leu–Trp Component of the Celogentin Family of Cyclic Peptides Through a C–H Activation–Cross-Coupling Strategy

Barbara T. Y. Li, Jonathan M. White and Craig A. Hutton

pp. 438-444

CH09479Spiroheterocycles via Regioselective Cycloaddition Reactions of Nitrile Oxides with 5-Methylene-1H-pyrrol-2(5H)-ones

Nicola J. Beattie, Craig L. Francis, Andris J. Liepa and G. Paul Savage

pp. 445-451

CH09382Structure and Characterization of a Novel 3D Lead Phosphonate Metal–Organic Framework with Cationic Layer Based on Weak Pb–O(N) Contact

Kui-Rong Ma, Dao-Jun Zhang and Yu-Lan Zhu

pp. 452-457

CH09606On the Solid-State Isomerization of Terpinolene Tetrabromide

Paul V. Bernhardt, Raymond M. Carman and Tri T. Le

pp. 458-462

CH09411Coordination Polymers with a Bulky Perylene-Based Tetracarboxylate Ligand: Syntheses, Crystal Structures, and Luminescent Properties

Chun-Sen Liu, Min Hu, Song-Tao Ma, Qiang Zhang, Li-Ming Zhou, Li-Jun Gao and Shao-Ming Fang

pp. 463-473

CH09381Theoretical Investigation on Structures and Stabilities of CuXe_n^Z (n = 1–3, Z = –1, 0, +1) Clusters

Li Xinying, Wu Senfeng, Zhou Chengfang and Zhao Yongfang

pp. 474-478

CH09396Structural Variation and Magneto-Structural Correlation in Two New Dinuclear Bis(µ₂-Phenoxo)-Bridged Cu^II Schiff-Base Complexes: Catalytic Potential for the Peroxidative Oxidation of Cycloalkanes

Subhra Basak, Soma Sen, Partha Roy, Carlos J. Gómez-García, David L. Hughes, Ray J. Butcher, Eugenio Garribba and Samiran Mitra

pp. 479-489

CH09339An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions

Kurt H. R. Hennigar and Richard F. Langler

pp. 490-501

CH095621,4,7-Tricarboxymethyl-1,4,7-triazacyclononane Copper Catalyzed Oxidative Polymerization to Form Poly(2,6-dimethyl-1,4-phenylene oxide) in Water

Sweta Pant, Milton T. W. Hearn and Kei Saito

pp. 502-506

CH09569A Simple One-Pot, Three Component Synthesis of 3-Arylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-diones and their Sulfur Analogues as Potential Monoamine Oxidase Inhibitors

Mehdi Rimaz, Jabbar Khalafy, Nader Noroozi Pesyan and Rolf H. Prager

pp. 507-510

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CHv63n3tocTable of Contents

CH10108Molecular Modelling: All the Way from Atomistic Structure to Function in Complex Systems

CH09454Modelling Copper Binding to the Amyloid-β Peptide in Alzheimer

CH09355Interactions of Visinin-like Proteins with Phospho-inositides

CH09458Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

CH09509Structural and Relaxation Effects in Proton Wire Energetics: Model Studies of the Green Fluorescent Protein Photocycle

CH09442First-Principle Study of Atomic Hydrogen Interaction with a Fluorinated Corannulene Radical

CH09456Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface

CH09459Molecular Modelling of Ground- and Excited-States Vibrations in Organic Conducting Devices: Hexakis(n-hexyloxy)triphenylene (HAT₆) as Case Study

CH09463Binding Mode Prediction of PDE4 Inhibitors: A Comparison of Modelling Methods

CH09449Allosteric Conformational Transition in Adenylate Kinase: Dynamic Correlations and Implication for Allostery

CH09563Computational Photobiology and Beyond

CH09290Adsorption and Dipole Surface Orientational Order at Liquid Surfaces

CH09294Concentration Depth Profiles of Inorganic Ions at Liquid Surfaces

CH10033Synthesis of the Leu–Trp Component of the Celogentin Family of Cyclic Peptides Through a C–H Activation–Cross-Coupling Strategy

CH09479Spiroheterocycles via Regioselective Cycloaddition Reactions of Nitrile Oxides with 5-Methylene-1H-pyrrol-2(5H)-ones

CH09382Structure and Characterization of a Novel 3D Lead Phosphonate Metal–Organic Framework with Cationic Layer Based on Weak Pb–O(N) Contact

CH09606On the Solid-State Isomerization of Terpinolene Tetrabromide

CH09411Coordination Polymers with a Bulky Perylene-Based Tetracarboxylate Ligand: Syntheses, Crystal Structures, and Luminescent Properties

CH09381Theoretical Investigation on Structures and Stabilities of CuXe_n^Z (n = 1–3, Z = –1, 0, +1) Clusters

CH09396Structural Variation and Magneto-Structural Correlation in Two New Dinuclear Bis(µ₂-Phenoxo)-Bridged Cu^II Schiff-Base Complexes: Catalytic Potential for the Peroxidative Oxidation of Cycloalkanes

CH09339An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions

CH095621,4,7-Tricarboxymethyl-1,4,7-triazacyclononane Copper Catalyzed Oxidative Polymerization to Form Poly(2,6-dimethyl-1,4-phenylene oxide) in Water

CH09569A Simple One-Pot, Three Component Synthesis of 3-Arylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-diones and their Sulfur Analogues as Potential Monoamine Oxidase Inhibitors

CH09340Phosphonium and Ammonium Ionic Liquids with Aromatic Anions: Synthesis, Properties, and Platinum Extraction

CH09292On the Superhydrophobic Properties of Crystallized Stearic Acid

CH09637Asymmetric Synthesis of a Hydroxylated Nine-membered Lactone from Tartaric Acid using the Claisen Rearrangement

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