The Library
Browse by Warwick Author
Up a level |
Number of items: 43.
Journal Article
Rutter, Gil, Brown, Aaron Hugh, Quigley, D.R. (David R.), Walsh, Tiffany R. and Allen, M. P. (2018) Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. Molecular Simulation, 44 (6). pp. 463-469. doi:10.1080/08927022.2017.1405158 ISSN 0892-7022.
Rutter, Gil, Brown, Aaron H., Quigley, David, Walsh, Tiffany R. and Allen, M. P. (2015) Testing the transferability of a coarse-grained model to intrinsically disordered proteins. Physical Chemistry Chemical Physics, 17 (47). pp. 31741-31749. doi:10.1039/c5cp05652g ISSN 1463-9076.
Bray, David, Walsh, Tiffany R., Noro, Massimo G. and Notman, Rebecca (2015) Complete structure of an epithelial Keratin Dimer : implications for intermediate filament assembly. PLoS One, 10 (7). e0132706. doi:10.1371/journal.pone.0132706 ISSN 1932-6203.
Desmond, Jasmine L., Rodger, P. Mark and Walsh, Tiffany R. (2013) Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling. Molecular Simulation, Volume 40 (Number 12). pp. 912-921. doi:10.1080/08927022.2013.824574 ISSN 0892-7022.
Hough, Alexander J., Prokes, Ivan, Tucker, James H. R., Shipman, Michael and Walsh, Tiffany R. (2013) Photochemical control of molecular motion associated with pyramidal inversion. Chemical Communications, Volume 49 (Number 59). pp. 6683-6685. doi:10.1039/c3cc43036g ISSN 1359-7345.
Wright, Louise B., Rodger, P. Mark, Corni, Stefano and Walsh, Tiffany R. (2013) GolP-CHARMM : first-principles based force fields for the interaction of proteins with Au(111) and Au(100). Journal of Chemical Theory and Computation, Volume 9 (Number 3). pp. 1616-1630. doi:10.1021/ct301018m ISSN 1549-9618.
Hoang, Cam Thuy, Prokes, Ivan, Clarkson, Guy J., Rowland, M. J., Tucker, James H. R., Shipman, Michael and Walsh, Tiffany R. (2013) Study of boronβnitrogen dative bonds using azetidine inversion dynamics. Chemical Communications, Volume 49 (Number 25). pp. 2509-2511. doi:10.1039/c3cc36159d ISSN 1359-7345.
Wright, Louise B., Freeman, Colin L. and Walsh, Tiffany R. (2013) Benzene adsorption at the aqueous (0 1 1) Ξ±-quartz interface : is surface flexibility important? Molecular Simulation, Volume 39 (Number 13). pp. 1093-1102. doi:10.1080/08927022.2013.796589 ISSN 0892-7022.
Hughes, Zak E., Wright, Louise B. and Walsh, Tiffany R. (2013) Biomolecular adsorption at aqueous silver interfaces : first-principles calculations, polarizable force-field simulations, and comparisons with gold. Langmuir, Volume 29 (Number 43). pp. 13217-13229. doi:10.1021/la402839q ISSN 0743-7463.
Wright, Louise B., Rodger, P. Mark, Walsh, Tiffany R. and Corni, Stefano (2013) First-principles-based force field for the interaction of proteins with Au(100)(5 Γ 1) : an extension of GolP-CHARMM. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Volume 117 (Number 46). pp. 24292-24306. doi:10.1021/jp4061329 ISSN 1932-7447.
Butenuth, Anke, Moras, Gianpietro, Schneider, Julian, Koleini, Mohammad, KΓΆppen, Susan, MeiΓner, Robert, Wright, Louise B., Walsh, Tiffany R. and Ciacchi, Lucio Colombi (2012) Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces. physica status solidi (b), Vol.249 (No.2). pp. 292-305. doi:10.1002/pssb.201100786 ISSN 0370-1972.
Raiteri, Paolo, Demichelis, Raffaella, Gale, Julian D., Kellermeier, Matthias, Gebauer, Denis, Quigley, David, Wright, Louise B. and Walsh, Tiffany R. (2012) Exploring the influence of organic species on pre- and post-nucleation calcium carbonate. Faraday Discussions, Vol.159 . pp. 61-85. doi:10.1039/c2fd20052j ISSN 0301-7249.
Wright, Louise B. and Walsh, Tiffany R. (2011) Facet selectivity of binding on quartz surfaces : free energy calculations of amino-acid analogue adsorption. The Journal of Physical Chemistry C, Volume 116 (Number 4). pp. 2933-2945. doi:10.1021/jp209554g ISSN 1932-7447.
Hamilton, Suzanne M., Hopkins, W. Scott, Harding, Dan J., Walsh, Tiffany R., Haertelt, Marko, Kerpal, Christian, Gruene, Philipp, Meijer, Gerard, Fielicke, AndrΓ© and Mackenzie, Stuart R. (2011) Infrared-induced reactivity of N2O on small gas-phase rhodium clusters. Journal of Physical Chemistry A, Volume 115 (Number 12). pp. 2489-2497. doi:10.1021/jp201171p ISSN 1089-5639.
Monti, Susanna and Walsh, Tiffany R. (2011) Molecular dynamics simulations of the adsorption and dynamical behavior of single DNA components on TiO2. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.49). pp. 24238-24246. doi:10.1021/jp207950p ISSN 1932-7447.
Monti, S. and Walsh, Tiffany R. (2010) Free energy calculations of the adsorption of amino acid analogues at the aqueous titania interface. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.114 (No.50). pp. 22197-22206. doi:10.1021/jp107859q ISSN 1932-7447.
Harding, Dan J., Gruene, P., Haertelt, M., Meijer, Gerard, Fielicke, A., Hamilton, Suzanne M., Hopkins, W. S., Mackenzie, S. R., Neville, S. P. and Walsh, Tiffany R. (2010) Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy. Journal of Chemical Physics, Vol.133 (No.21). 214304-1-214304-9. doi:10.1063/1.3509778 ISSN 0021-9606.
Notman, Rebecca, Oren, E. Emre, Tamerler, Candan, Sarikaya, Mehmet, Samudrala, Ram and Walsh, Tiffany R. (2010) Solution study of engineered quartz binding peptides using replica exchange molecular dynamics. Biomacromolecules, Vol.11 (No.12). pp. 3266-3274. doi:10.1021/bm100646z ISSN 1525-7797.
Oren, Ersin Emre, Notman, Rebecca, Kim, Il Won, Evans, John Spencer, Walsh, Tiffany R., Samudrala, Ram, Tamerler, Candan and Sarikaya, Mehmet (2010) Probing the molecular mechanisms of quartz-binding peptides. Langmuir, Vol.26 (No.13). pp. 11003-11009. doi:10.1021/la100049s ISSN 0743-7463.
Hamilton, Suzanne M., Hopkins, W. Scott, Harding, Dan J., Walsh, Tiffany R., Gruene, Philipp, Haertelt, Marko, Fielicke, Andre, Meijer, Gerard and Mackenzie, Stuart R. (2010) Infrared induced reactivity on the surface of isolated size-selected clusters : dissociation of N2O on rhodium clusters. Journal of the American Chemical Society, Vol.132 (No.5). pp. 1448-1449. doi:10.1021/ja907496c ISSN 0002-7863.
Harding, D. J., Walsh, T. R., Hamilton, S. M., Hopkins, W. S., Mackenzie, S. R., Gruene, P., Haertelt, M., Meijer, G. and Fielicke, A. (2010) Communications: the structure of Rh8+ in the gas phase. Journal of Chemical Physics, Vol.132 (No.1). Article: 011101. doi:10.1063/1.3285266 ISSN 0021-9606.
Friling, S. R., Notman, Rebecca and Walsh, Tiffany R. (2010) Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations. Nanoscale, Vol.2 (No.1). pp. 98-106. doi:10.1039/b9nr00226j ISSN 2040-3364.
Giordano, Luciana, Hoang, Cam T., Shipman, Michael, Tucker, James H. R. and Walsh, Tiffany R. (2010) Aziridine scaffolds for the detection and quantification of hydrogen-bonding interactions through transition-state stabilization. Angewandte Chemie International Edition, Vol.50 (No.3). pp. 741-744. doi:10.1002/anie.201005580 ISSN 1433-7851.
Harding, Dan J., Walsh, Tiffany R., Hamilton, Suzanne M., Hopkins, W. S., Mackenzie, Stuart R., Gruene, P., Haertelt, M., Meijer, Gerard and Fielicke, A. (2010) Communications : the structure of Rh[sub 8][sup +] in the gas phase. The Journal of Chemical Physics, Vol.132 (No.1). 011101-1. doi:10.1063/1.3285266 ISSN 0021-9606.
Walsh, Tiffany R. and Tomasio, Susana de Miranda (2010) Investigation of the influence of surface defects on peptide adsorption onto carbon nanotubes. Molecular BioSystems, Vol.6 (No.9). pp. 1707-1718. doi:10.1039/c003417g ISSN 1742-206X.
Skelton, Adam, Liang, Tainingt.lia and Walsh, Tiffany R. (2009) Interplay of sequence, conformation, and binding at the peptide-titania interface as mediated by water. ACS Applied Materials and Interfaces, Vol.1 (No.7). pp. 1482-1491. doi:10.1021/am9001666 ISSN 1944-8244.
Tomasio, Susana de Miranda and Walsh, Tiffany R. (2009) Modeling the binding affinity of peptides for graphitic surfaces. Influences of aromatic content and interfacial shape. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.113 (No.20). pp. 8778-8785. doi:10.1021/jp8087594 ISSN 1932-7447.
Walsh, Tiffany R. and Liang, Taining (2009) A multipole-based water potential with implicit polarization for biomolecular simulations. Journal of Computational Chemistry, Vol.30 (No.6). pp. 893-899. doi:10.1002/jcc.21111 ISSN 0192-8651.
Harding, Dan J., Mackenzie, Stuart R. and Walsh, Tiffany R. (2009) Density functional theory calculations of vibrational spectra of rhodium oxide clusters. Chemical Physical Letters, Vol.469 (No.1-3). pp. 31-34. doi:10.1016/j.cplett.2008.12.053 ISSN 0009-2614.
Notman, Rebecca and Walsh, Tiffany R. (2009) Molecular dynamics studies of the interactions of water and amino acid analogues with quartz surfaces. Langmuir, Vol.25 (No.3). pp. 1638-1644. doi:10.1021/la803324x ISSN 0743-7463.
Harding, Dan J., Oliver, Thomas A. A., Walsh, Tiffany R., Drewello, Thomas, Woodruff, D. P., Derrick, Peter J. and Mackenzie, Stuart R. (2009) Chemistry of (and on) transition metal cluster : a Fourier transform ion cyclotron resonance study of the reaction of niobium cluster cations with nitric oxide. European Journal of Mass Spectrometry, Vol.15 (No.2, Sp. Iss. SI). pp. 83-90. doi:10.1255/ejms.945 ISSN 1469-0667.
Harding, D. J., Davies, R. D. L., Mackenzie, Stuart R. and Walsh, Tiffany R. (2008) Oxides of small rhodium clusters : theoretical investigation of experimental reactivities. Journal of Chemical Physics, Vol.129 (No.12). pp. 124304-1. doi:10.1063/1.2981810 ISSN 0021-9606.
Walsh, Tiffany R. (2008) Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphite. Molecular Physics, Vol.106 (No.12-13). pp. 1613-1619. doi:10.1080/00268970802225533 ISSN 0026-8976.
Evans, John Spencer, Samudrala, Ram, Walsh, Tiffany R., Oren, Ersin Emre and Tamerler, Candan (2008) Molecular design of inorganic-binding polypeptides. MRS Bulletin, Vol.33 (No.05). pp. 514-518. doi:10.1557/mrs2008.103 ISSN 0883-7694.
Harding, Daniel, Ford, Mark S., Walsh, Tiffany R. and Mackenzie, Stuart R. (2007) Dramatic size effects and evidence of structural isomers in the reactions of rhodium clusters, Rh-n(+/-), with nitrous oxide. Physical Chemistry Chemical Physics, Volume 9 (Number 17). pp. 2130-2136. doi:10.1039/b618299b ISSN 1463-9076.
Harding, Dan J., Mackenzie, S. R. and Walsh, T. R. (2006) Structural isomers and reactivity for Rh-6 and Rh-6(+). Journal of Physical Chemistry B, Vol.110 (No.37). pp. 18272-18277. doi:10.1021/jp062603o ISSN 1520-6106.
Walsh, Tiffany R. (2006) Relaxation dynamics and structural isomerism in Nb-10 and Nb-10(+). Journal of Chemical Physics, Volume 124 (Number 20). doi:10.1063/1.2201997 ISSN 0021-9606.
Liang, T. and Walsh, T. R. (2006) Molecular dynamics simulations of peptide carboxylate hydration. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8 (38). pp. 4410-4419. doi:10.1039/b608672a ISSN 1463-9076.
Conference Item
Tomasio, Susana de Miranda and Walsh, T. R. (2010) Atomistic modelling of the interaction between peptides and carbon nanotubes. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, 09-14 Jul 2006. Published in: Molecular Physics, Volume 105 (Number 2-3). pp. 221-229. doi:10.1080/00268970701197445 ISSN 0026-8976.
Walsh, Tiffany R., Notman, Rebecca, Skelton, A. A., Liang, Taining and Tomasio, Susana de Miranda (2009) Modeling binding affinity at peptide-surface interfaces : the role of mutations. In: The 237th ACS National Meeting March 22-26, 2009, Salt Lake City, UT, 22-26 Mar 2009. Published in: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol.237 3-NANO. ISSN 0065-7727.
Skelton, A. A. and Walsh, T. R. (2007) Interaction of liquid water with the rutile TiO2 (110) surface. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, July 09-14, 2006. Published in: Molecular Simulation, Vol.33 (No.4-5). pp. 379-389. doi:10.1080/17441690701191693 ISSN 0892-7022.
Liang, T. and Walsh, T. R. (2007) Simulation of the hydration structure of glycyl-alanine. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, July 09-14, 2006. Published in: Molecular Simulation, Vol.33 (No.4-5). pp. 337-342. doi:10.1080/08927020601155378 ISSN 0892-7022.
Dataset
Rutter, Gil (2017) Data for Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. [Dataset]
This list was generated on Thu Apr 25 18:30:22 2024 BST.