
The Library
Browse by Warwick Author
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Number of items: 43.
2017
Rutter, G. (Gil), Brown, Aaron Hugh, Quigley, D.R. (David R.), Walsh, Tiffany R. and Allen, M. P. (2017) Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. Molecular Simulation . pp. 1-7. doi:10.1080/08927022.2017.1405158 (In Press)
Rutter, G. (Gil) (2017) Data for Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. [Dataset] (Submitted)
2015
Rutter, Gil O., 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
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
2013
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
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
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
Hoang, Cam Thuy, Prokes, Ivan, Clarkson, Guy J., Rowland, M. J., Tucker, James H. R., Shipman, Michael and Walsh, Tiffany R. (2013) Study of boron–nitrogen dative bonds using azetidine inversion dynamics. Chemical Communications, Volume 49 (Number 25). pp. 2509-2511. doi:10.1039/c3cc36159d
Wright, Louise B., Freeman, Colin L. and Walsh, Tiffany R. (2013) Benzene adsorption at the aqueous (0 1 1) α-quartz interface : is surface flexibility important? Molecular Simulation, Volume 39 (Number 13). pp. 1093-1102. doi:10.1080/08927022.2013.796589
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
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 × 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
2012
Butenuth, Anke, Moras, Gianpietro, Schneider, Julian, Koleini, Mohammad, Köppen, Susan, Meißner, 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
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
2011
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
Hamilton, Suzanne M., Hopkins, W. Scott, Harding, Dan J., Walsh, Tiffany R., Haertelt, Marko, Kerpal, Christian, Gruene, Philipp, Meijer, Gerard, Fielicke, André 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
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
2010
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
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
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. ISSN 0026-8976. doi:10.1080/00268970701197445
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
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
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
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
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
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
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
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
2009
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
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
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
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.
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
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
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
2008
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
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
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
2007
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. ISSN 0892-7022. doi:10.1080/17441690701191693
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. ISSN 0892-7022. doi:10.1080/08927020601155378
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
2006
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
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
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
This list was generated on Sat Apr 21 04:44:00 2018 BST.