Cosseddu, Salvatore M., Khovanov, Igor A., Allen, M. P. , Rodger, P. Mark, Luchinsky, Dmitri G. and McClintock, P. V. E.. (2013) Dynamics of ions in the selectivity filter of the KcsA channel. European Physical Journal - Special Topics, Volume 222 (Number 10). pp. 2595-2605. ISSN 1951-6355

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 . ISSN 0892-7022 (In Press)

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. ISSN 1549-9618

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. ISSN 1932-7447

Guo, Guang-Jun and Rodger, P. Mark. (2013) Solubility of aqueous methane under metastable conditions : implications for gas hydrate nucleation. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Volume 117 (Number 21). pp. 6498-6504. ISSN 1520-6106

Freeman, Colin L., Harding, John H., Quigley, David and Rodger, P. Mark. (2012) Protein binding on stepped calcite surfaces : simulations of ovocleidin-17 on calcite {31.16} and {31.8}. Physical Chemistry Chemical Physics, Vol.14 (No.20). pp. 7287-7295. ISSN 1463-9076

Finney, Aaron R. and Rodger, P. Mark. (2012) Probing the structure and stability of calcium carbonate pre-nucleation clusters. Faraday Discussions, Vol.159 . pp. 47-60. ISSN 0301-7249

Finney, Aaron R. and Rodger, P. Mark. (2011) Applying the Z method to estimate temperatures of melting in structure II clathrate hydrates. Physical Chemistry Chemical Physics, Vol.13 (No.44). pp. 19979-19987. ISSN 1463-9076

Freeman, C. L., Harding, J. H., Quigley, D. and Rodger, P. Mark. (2011) Simulations of ovocleidin-17 binding to calcite surfaces and its implications for eggshell formation. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.16). pp. 8175-8183. ISSN 1932-7447

Quigley, David, Freeman, C. L., Harding, J. H. and Rodger, P. Mark. (2011) Sampling the structure of calcium carbonate nanoparticles with metadynamics. The Journal of Chemical Physics, Vol.134 (No.4). 044703. ISSN 0021-9606

Rodger, P. Mark, Quigley, D., Harding, J. H. and Freeman, C. L. (2010) Simulating crystal nucleation : seeing the infrequent with molecular dynamics. In: Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Knoxville, TN, 13-18 Jun 2010. Published in: Geochimica et Cosmochimica Acta, Vol.74 (No.12 Suppl. 1). A875-A875.

Raiteri, P., Gale, J. D., Quigley, D. and Rodger, P. Mark (2010) Towards accurate modeling of the growth and nucleation of carbonates. In: Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Knoxville, TN, 13-18 Jun 2010. Published in: Geochimica et Cosmochimica Acta, Vol.74 (No.12 Suppl. 1). A844-A844.

Raiteri, P., Gale, Julian D., Quigley, D. and Rodger, P. Mark. (2010) Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution : a new model for the calcite-water interface. Journal of Physical Chemistry C, Vol.114 (No.13). pp. 5997-6010. ISSN 1932-7447

Freeman, C. L., Harding, J. H., Quigley, D. and Rodger, P. Mark. (2010) Structural control of crystal nuclei by an eggshell protein. Angewandte Chemie (International Edition), Vol.49 (No.30). pp. 5135-5137. ISSN 1433-7851

San-Miguel, Miguel A. and Rodger, P. Mark. (2010) Templates for wax deposition? Physical Chemistry Chemical Physics, Vol.12 (No.15). pp. 3887-3894. ISSN 1463-9076

Subbotin, Oleg S., Adamova, Tatiana P., Belosludov, Rodion V., Mizuseki, Hiroshi, Kawazoe, Yoshiyuki, Kudoh, Jun-ichi, Rodger, P. Mark and Belosludov, Vladimir R.. (2009) Theoretical study of phase transitions in Kr and Ar clathrate hydrates from structure II to structure I under pressure. Journal of Chemical Physics, Vol.131 (No.11). Article: 114507. ISSN 0021-9606

Quigley, D., Rodger, P. Mark, Freeman, C. L., Harding, J. H. and Duffy, D. M.. (2009) Metadynamics simulations of calcite crystallization on self-assembled monolayers. Journal of Chemical Physics, Vol.131 (No.9). article no. 094703 . ISSN 0021-9606

Williams, Jonathan P., Bugarcic, Tijana, Habtemariam, Abraha, Giles, K. (Kevin), Campuzano, Iain, Rodger, P. Mark and Sadler, P. J.. (2009) Isomer separation and gas-phase configurations of organoruthenium anticancer complexes : ion mobility mass spectrometry and modeling. Journal of The American Society for Mass Spectrometry, Vol.20 (No.6). pp. 1119-1122. ISSN 1044-0305

Duffy, D. M., Freeman, C. L., Harding, J. H., Quigley, D. and Rodger, P. Mark (2009) Modelling biomineralization processes. In: 19th Annual VM Goldschmidt Conference, Davos, Switzerland, June 21, 2009. Published in: Geochimica et Cosmochimica Acta, Vol.73 (13 Suppl. S). A311-A311.

Yang, Mingjun, Rodger, P. Mark, Harding, John H. and Stipp, S. L. S. (2009) Molecular dynamics simulations of peptides on calcite surface. In: CCP5 Annual Conference on Surfaces and Interfaces, London Sch Econom, London, England, 2008. Published in: Molecular Simulation, Vol.35 (No.7). pp. 547-553.

San-Miguel, Miguel A., Robinson, Colin and Rodger, P. Mark. (2009) Secondary structure simulations of twin-arginine signal peptides in different environments. Molecular Simulation, Vol.35 (No.12-13). pp. 1033-1042. ISSN 0892-7022

Quigley, D. and Rodger, P. Mark. (2009) A metadynamics-based approach to sampling crystallisation events. Molecular Simulation, Vol.35 (No.7). pp. 613-623. ISSN 0892-7022

Harding, J. H., Duffy, D. M., Sushko, Maria L., Rodger, P. Mark, Quigley, D. and Elliott, J. A. (James A.) (2008) Computational techniques at the organic-inorganic interface in biomineralization. Chemical Reviews, Vol.108 (No.11). pp. 4823-4854. ISSN 0009-2665

Belosludov, R. V., Subbotin, O. S., Mizuseki, Hiroshi, Rodger, P. Mark, Kawazoe, Y. (Yoshiyuki), 1947- and Belosludov, V. R. (Vladimir Romanovich). (2008) Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices. Journal of Chemical Physics, Vol.129 (No.11). Article: 114507. ISSN 0021-9606

Zhang, Junfang, Hawtin, R. W., Yang, Ye, Nakagava, Edson, Rivero, M., Choi, S. K. and Rodger, P. Mark. (2008) Molecular dynamics study of methane hydrate formation at a water/methane interface. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol.112 (No.34). pp. 10608-10618. ISSN 1520-6106

Rodger, P. Mark, Hawtin, R. W. and Quigley, D. (David) (2008) FUEL 20-Nucleation, growth and inhibition of methane hydrate. In: 236th National Meeting of the American Chemical Society, Philadelphia, PA, Aug 17-21, 2008. Published in: Abstracts of papers of the American Chemical Society, Vol.236

Quigley, D. and Rodger, P. Mark. (2008) Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. Journal of Chemical Physics, Vol.128 (No.22). article no. 221101 . ISSN 0021-9606

Quigley, D. and Rodger, P. Mark. (2008) Metadynamics simulations of ice nucleation and growth. Journal of Chemical Physics, Vol.128 (No.15). article no. 154518 . ISSN 0021-9606

Hawtin, R. W., Quigley, D. and Rodger, P. Mark. (2008) Gas hydrate nucleation and cage formation at a water/methane interface. Physical Chemistry Chemical Physics, Vol.10 (No.32). pp. 4853-4864. ISSN 1463-9076

Khalid, Syma, Hannon, Michael J., Rodger, Alison and Rodger, P. Mark. (2007) Shape effects on the activity of synthetic major-groove binding ligands. Journal of Molecular Graphics and Modelling, Vol.25 (No.6). pp. 794-800. ISSN 1093-3263

Moon, C., Hawtin, R. W. and Rodger, P. Mark. (2007) Nucleation and control of clathrate hydrates: insights from simulation. FARADAY DISCUSSIONS, 136 . pp. 367-382. ISSN 1364-5498

Rajendra, Jascindra, Damianoglou, Angeliki, Hicks, Matthew R., Booth, Paula, Rodger, P. Mark and Rodger, Alison. (2006) Quantitation of protein orientation in flow-oriented unilamellar liposomes by linear dichroism. Chemical Physics , Volume 326 (Number 1). pp. 210-220. ISSN 0301-0104

Childs, L.J., Malina, Jaroslav, Rolfsnes, B.E., Pascu, Mirela, Prieto, M.J., Broome, Mark John, 1979-, Rodger, P. Mark, Sletten, Einar, Moreno, Virtudes, Rodger, Alison and Hannon, Michael J.. (2006) A DNA-binding copper(I) metallosupramolecular cylinder that acts as an artificial nuclease. Chemistry - A European Journal, Vol.12 (No.18). pp. 4919-4927. ISSN 0947-6539

Khalid, Syma, Hannon, Michael J., Rodger, Alison and Rodger, P. Mark. (2006) Simulations of DNA coiling around a synthetic supramolecular cylinder that binds in the DNA major groove. Chemistry: A European Journal, Vol.12 (No.13). pp. 3493-3506. ISSN 0947-6539

Pinheiro, Philip, Scarlett, Garry, Rodger, Alison, Rodger, P. Mark, Murray, Anna, Brown, Tom, Newbury, Sarah F. and McCellan, James A.. (2002) Structures of CUG repeats in RNA - Potential implications for human genetic diseases. Journal of Biological Chemistry, 277 (38). pp. 35183-35190. ISSN 0021-9258

Rodger, Alison, Nordén, Bengt, 1945-, Rodger, P. Mark and Bates, Paula J.. (2002) DNA as a catalyst and catalytic template for the racemisation of metal tris-phenanthroline complexes. European Journal of Inorganic Chemistry, Vol.2002 (No.1). pp. 49-53. ISSN 1434-1948