Publications
171 results found
Guo R, Miele M, Gardner EM, et al., 2011, Potential for the detection of molecular complexes and determination of interaction geometry by 2DIR: Application to protein sciences, FARADAY DISCUSSIONS, Vol: 150, Pages: 161-174, ISSN: 1359-6640
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- Citations: 6
Bradshaw RT, Patel BH, Tate EW, et al., 2010, Comparing experimental and computational alanine scanning techniques for probing a prototypical protein-protein interaction, PROTEIN ENGINEERING DESIGN & SELECTION, Vol: 24, Pages: 197-207, ISSN: 1741-0126
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- Citations: 62
Gould IR, 2010, Understanding Base Pair stacking in DNA from first principle quantum mechanics, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 239, ISSN: 0065-7727
Gould IR, Guo R, Donaldson PM, et al., 2010, Detection of complex formation and determination of intermolecular geometry through electrical anharmonic coupling of molecular vibrations using electron-vibration-vibration 2D infrared spectroscopy, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 239, ISSN: 0065-7727
Rosen SAJ, Gould IR, Gaffney P, 2010, Parameterising inositol 1,3,4,5-tetrakisphosphate for use in molecular dynamics simulations with protein kinase B, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 239, ISSN: 0065-7727
Fournier F, Guo R, Gardner EM, et al., 2010, ChemInform Abstract: Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis, ChemInform, Vol: 41, Pages: no-no
Klug DR, Guo R, Fournier F, et al., 2010, Detection of Molecular Complex Formation and Direct Determination of Intermolecular Interaction Geometries by a Hybrid Raman-Infrared Multidimensional Coherent Spectroscopy: Implications for High Throughput Biology, 22nd International Conference on Raman Spectroscopy, Publisher: AMER INST PHYSICS, Pages: 113-+, ISSN: 0094-243X
Sherrill CD, Sumpter BG, Sinnokrot MO, et al., 2009, Assessment of Standard Force Field Models Against High-Quality <i>Ab Initio</i> Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol: 30, Pages: 2187-2193, ISSN: 0192-8651
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- Citations: 110
Fournier F, Guo R, Gardner EM, et al., 2009, Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis, ACCOUNTS OF CHEMICAL RESEARCH, Vol: 42, Pages: 1322-1331, ISSN: 0001-4842
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- Citations: 44
Gould IR, 2009, Investigating biological spectroscopy with QM/MM methods, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 237, ISSN: 0065-7727
Guo R, Fournier F, Donaldson PM, et al., 2009, Detection of complex formation and determination of intermolecular geometry through electrical anharmonic coupling of molecular vibrations using electron-vibration-vibration two-dimensional infrared spectroscopy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 11, Pages: 8417-8421, ISSN: 1463-9076
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- Citations: 24
Rosso L, Gee AD, Gould IR, 2008, <i>Ab initio</i> computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol: 29, Pages: 2397-2405, ISSN: 0192-8651
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- Citations: 22
Fournier F, Gardner EM, Kedra DA, et al., 2008, Protein identification and quantification by two-dimensional infrared spectroscopy: Implications for an all-optical proteomic platform, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, Vol: 105, Pages: 15352-15357, ISSN: 0027-8424
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- Citations: 43
Donaldson PM, Guo R, Fournier F, et al., 2008, Decongestion of methylene spectra in biological and non-biological systems using picosecond 2DIR spectroscopy measuring electron-vibration-vibration coupling, 8th International Conference on Femtochemistry and Femtobiology, Publisher: ELSEVIER, Pages: 201-211, ISSN: 0301-0104
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- Citations: 21
Williamson M, Gould IR, Klug DR, et al., 2008, COMP 24-Novel QM/MM investigations of enzyme catalysis, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 235, ISSN: 0065-7727
Fournier F, Gardner EM, Guo R, et al., 2008, Optical fingerprinting of peptides using two-dimensional infrared spectroscopy: Proof of principle, ANALYTICAL BIOCHEMISTRY, Vol: 374, Pages: 358-365, ISSN: 0003-2697
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- Citations: 29
Rosso L, Gould IR, 2008, Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol: 29, Pages: 24-37, ISSN: 0192-8651
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- Citations: 74
Rosso L, Gee AD, Gould IR, 2008, Towards in silico descriptors of PET ligands non-specific binding, 7th International Symposium on Functional Neuroreceptor Mapping of the Living Brain, Publisher: ACADEMIC PRESS INC ELSEVIER SCIENCE, Pages: T99-T99, ISSN: 1053-8119
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- Citations: 1
Fournier F, Gardner EM, Kedra DA, et al., 2008, Model projects international migration, PNAS, Vol: 105, Pages: 15221-15222
Donaldson PM, Guo R, Fournier F, et al., 2007, Direct identification and decongestion of Fermi resonances by control of pulse time ordering in two-dimensional IR spectroscopy (vol 127, art no. 114513, 2007), JOURNAL OF CHEMICAL PHYSICS, Vol: 127, ISSN: 0021-9606
Walker RC, Mercer IP, Gould IR, et al., 2007, Comparison of basis set effects and the performance of <i>ab initio</i> and DFT methods for probing equilibrium fluctuations, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol: 28, Pages: 478-490, ISSN: 0192-8651
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- Citations: 18
Gould IR, Bettley HAA, Bryce RA, 2007, Correlated ab initio quantum chemical calculations of di-and trisaccharide conformations, Journal of computational chemistry, Vol: 28, Pages: 1965-1973
Donaldson PM, Guo R, Fournier F, et al., 2007, Direct identification and decongestion of Fermi Resonances by control of pulse time-ordering in 2D-IR Spectroscopy, Journal Of Chemical Physics
Hunt PA, Kirchner B, Gould IR, 2007, The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions, Australian Journal of Chemistry, Vol: 60, Pages: 9-14-9-14
Gould IR, 2006, DOVE 2D-IR spectroscopy: Computational simulation and experiment, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 232, Pages: 91-91, ISSN: 0065-7727
Gould IR, 2006, Quantum mechanical investigation of stacked DNA bases, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 232, Pages: 92-92, ISSN: 0065-7727
Hughes SJ, Tanner JA, Miller AD, et al., 2006, Molecular dynamics Simulations of LysRS: An asymmetric state, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, Vol: 62, Pages: 649-662, ISSN: 0887-3585
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- Citations: 10
Bean HD, Anet FAL, Gould IR, et al., 2006, Glyoxylate as a backbone linkage for a prebiotic ancestor of RNA, ORIGINS OF LIFE AND EVOLUTION OF BIOSPHERES, Vol: 36, Pages: 39-63, ISSN: 0169-6149
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- Citations: 64
Hunt PA, Gould IR, 2006, Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods, The Journal of Physical Chemistry A, Vol: 110, Pages: 2269-2282-2269-2282
Bryce RA, Burton NA, Gould IR, 2005, Towards accurate calculation of biomolecular recognition and reactivity: A special issue in honour of Professor Ian Hillier, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, Vol: 24, Pages: 81-81, ISSN: 1093-3263
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