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