Items by Wells, Stephen

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Book Sections

Wells, S. A., 2013. Geometric simulation of flexible motion in proteins. In: Livesay, D. R., ed. Protein Dynamics.Vol. II. New York: Humana Press, pp. 173-192. (Methods in Molecular Biology.; 1084)

Sartbaeva, A., Wells, S., Kuznetsov, V. L. and Edwards, P. P., 2012. Hydrogen: An end-state solution for transportation? In: Inderwildi, O. and King, D., eds. Energy, Transport, & the Environment. London: Springer.

Wells, S., Sartbaeva, A., Kuznetsov, V. L. and Edwards, P. P., 2010. Hydrogen economy. In: Crabtree, R., ed. Energy Production and Storage. Chichester: Wiley.


Wells, S. A., Leung, K. M., Edwards, P. P., Tucker, M. and Sartbaeva, A., 2017. Forthcoming. Defining the flexibility window in ordered aluminosilicate zeolites. Royal Society Open Science, 4, 170757.

Fokas, A. S., Cole, D. J., Hine, N. D.M., Wells, S. A., Payne, M. C. and Chin, A. W., 2017. Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex. Journal of Physical Chemistry Letters, 8 (10), pp. 2350-2356.

Fletcher, R. E., Wells, S., Leung, K. M., Edwards, P. P. and Sartbaeva, A., 2015. Intrinsic flexibility of porous materials:theory, modelling and the flexibility window of the EMT zeolite framework. Acta Crystallographica Section B-Structural Science, 71 (Part 6), 641–647.

Wells, S. A., Van Der Kamp, M. W., Mcgeagh, J. D. and Mulholland, A. J., 2015. Structure and Function in Homodimeric Enzymes:Simulations of Cooperative and Independent Functional Motions. PLoS ONE, 10 (8), e0133372.

Wells, S. A., Leung, K. M., Edwards, P. P. and Sartbaeva, A., 2015. Flexibility windows in faujasite with explicit water and methanol extra-framework content. Dalton Transactions, 44 (13), pp. 5978-5984.

Heal, J. W., Wells, S. A., Blindauer, C. A., Freedman, R. B. and Roemer, R. A., 2015. Flexibility-based predictions of folding cores:characterization of the cyclophilin A - cyclosporin A complex. Biophysical Journal, 108 (7), pp. 1739-1746.

Erskine, P., Fokas, A., Muriithi, C., Rehman, H., Yates, L., Bowyer, A., Findlow, I., Hagan, R., Miles, J., Wallace, B., Wells, S., Wood, S. and Cooper, J., 2015. X-ray, spectroscopic and normal-mode dynamics of calexcitin:structure–function studies of a neuronal calcium-signalling protein. Acta Crystallographica Section D-Biological Crystallography, 71 (3), pp. 615-631.

Amin, N. T., Wallis, A. K., Wells, S. A., Rowe, M. L., Williamson, R. A., Howard, M. J. and Freedman, R. B., 2013. High-resolution NMR studies of structure and dynamics of human ERp27 indicate extensive inter-domain flexibility. Biochemical Journal, 450 (2), pp. 321-332.

Sartbaeva, A. and Wells, S., 2012. Framework flexibility and rational design of new zeolites for catalysis. Applied Petrochemical Research, 2 (3-4), pp. 69-72.

Li, H., Wells, S. A., Jimenez-Roldan, J.E., Römer, R.A., Zhao, Y., Sadler, P.J. and O'Connor, P.B., 2012. Protein flexibility is key to cisplatin crosslinking in calmodulin. Protein Science, 21 (9), pp. 1269-1279.

Burkoff, N.S., Várnai, C., Wild, D.L. and Wells, S.A., 2012. Exploring the energy landscapes of protein folding simulations with Bayesian computation. Biophysical Journal, 102 (4), pp. 878-886.

Sartbaeva, A., Haines, J., Cambon, O., Santoro, M., Gorelli, F., Levelut, C., Garbarino, G. and Wells, S., 2012. Flexibility windows and compression of monoclinic and orthorombic silicalites. Physical Review B, 85 (6), 064109.

Heal, J.W., Jimenez-Roldan, J.E., Wells, S.A., Freedman, R.B. and Römer, R.A., 2012. Inhibition of HIV-1 protease:The rigidity perspective. Bioinformatics, 28 (3), pp. 350-357.

Jimenez-Roldan, J.E., Freedman, R.B., Römer, R.A. and Wells, S. A., 2012. Rapid simulation of protein motion: merging flexibility, rigidity and normal mode analyses. Physical Biology, 9 (1), 016008.

Shih, C.-T., Wells, S. A., Hsu, C.-L., Cheng, Y.-Y. and Römer, R.A., 2012. The interplay of mutations and electronic properties in disease-related genes. Scientific Reports, 2, 272.

Heal, J. W., Wells, S. A., Jimenez-roldan, E., Freedman, R. F. and Römer, R. A., 2011. Rigidity analysis of HIV-1 protease. Journal of Physics: Conference Series, 286 (1), 012006.

Shih, C.-T., Cheng, Y.-Y., Wells, S.A., Römer, R.A. and Hsu, C.-L., 2011. Charge transport in cancer-related genes and early carcinogenesis. Computer Physics Communications, 182 (1), pp. 36-38.

Jimenez-Roldan, J.E., Wells, S.A., Roemer, R.A. and Freedman, R.B., 2011. Integration of FIRST, FRODA and NMM in a coarse grained method to study Protein Disulphide Isomerase conformational change. Journal of Physics: Conference Series, 286 (1), 012002.

Sartbaeva, A., Wells, S., Sommariva, M., Lodge, M. J.T., Jones, M. O., Ramirez-Cuesta, T., Lee, G. and Edwards, P. P., 2010. Formation of crystalline Sodium Hydride nanoparticles encapsulated within an amorphous framework. Journal of Cluster Science, 21, pp. 543-549.

Wells, S. A., Jimenez-Roldan, J. E. and Römer, R. A., 2009. Comparative analysis of rigidity across protein families. Physical Biology, 6 (4), 046005.

Wells, S. A., Shih, C.-t. and Römer, R. A., 2009. Modelling charge transport in data DNA using transfer matrices with diagonal terms. International Journal of Modern Physics B, 23 (20n21), pp. 4138-4149.

Lei, M., De Graff, A.M.R., Thorpe, M.F., Wells, S.A. and Sartbaeva, A., 2009. Uncovering the intrinsic geometry from the atomic pair distribution function of nanomaterials. Physical Review B, 80 (2), 024118.

Božin, E.S., Billinge, S.J.L., Sartbaeva, A., Wells, S.A., Thorpe, M.F., Zheng, H., Mitchell, J.F. and Proffen, T., 2008. Structure of CaMnO3 in the range 10 K ≤ T ≤ 550 K from neutron time-of-flight total scattering. Journal of Physics and Chemistry of Solids, 69 (9), pp. 2146-2150.

Sartbaeva, A., Gatta, G.D. and Wells, S.A., 2008. Flexibility window controls pressure-induced phase transition in analcime. EPL (Europhysics Letters), 83 (2), 26002.

Jolley, C.C., Wells, S., Fromme, P. and Thorpe, M.F., 2008. Fitting low-resolution cryo-EM maps of proteins using constrained geometric simulations. Biophysical Journal, 94 (5), pp. 1613-1621.

Sartbaeva, A., Kuznetsov, V.L., Edwards, P.P. and Wells, S.A., 2008. Hydrogen nexus in a sustainable energy future. Energy & Environmental Science, 1 (1), pp. 79-85.

Sartbaeva, A., Wells, S.A., Thorpe, M.F., Božin, E.S. and Billinge, S.J.L., 2007. Quadrupolar ordering in LaMnO3 revealed from scattering data and geometric modeling. Physical Review Letters, 99 (15), 155503.

Walker, A.M., Sullivan, L.A., Trachenko, K., Bruin, R.P., White, T.O.H., Dove, M.T., Tyer, R.P., Todorov, I.T. and Wells, S.A., 2007. The origin of the compressibility anomaly in amorphous silica:A molecular dynamics study. Journal of Physics-Condensed Matter, 19 (27), 27510.

Sartbaeva, A., Wells, S.A., Huerta, A. and Thorpe, M.F., 2007. Local structural variability and the intermediate phase window in network glasses. Physical Review B, 75 (22), 224204.

Sartbaeva, A., Wells, S.A., Treacy, M.M.J. and Thorpe, M.F., 2006. The flexibility window in zeolites. Nature Materials, 5 (12), pp. 962-965.

Wells, S.A., Foster, M.D. and Treacy, M.M.J., 2006. A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs. Microporous and Mesoporous Materials, 93 (1-3), pp. 151-157.

Goodwin, A.L., Wells, S.A. and Dove, M.T., 2006. Cation substitution and strain screening in framework structures:The role of rigid unit modes. Chemical Geology, 225 (3-4), pp. 213-221.

Sartbaeva, A., Wells, S.A., Thorpe, M.F., Božin, E.S. and Billinge, S.J.L., 2006. Geometric simulation of perovskite frameworks with Jahn-Teller distortions:Applications to the cubic manganites. Physical Review Letters, 97 (6), 065501.

Jolley, C. C., Wells, S. A., Hespenheide, B. M., Thorpe, M. F. and Fromme, P., 2006. Docking of photosystem I subunit C using a constrained geometric simulation. Journal of the American Chemical Society, 128 (27), pp. 8803-8812.

Flores, S., Echols, N., Milburn, D., Hespenheide, B., Keating, K., Lu, J., Wells, S., Yu, E. Z., Thorpe, M. and Gerstein, M., 2006. The database of macromolecular motions:New features added at the decade mark. Nucleic Acids Research, 34 (Supplement 1), D296-D301.

Tucker, M.G., Goodwin, A.L., Dove, M.T., Keen, D.A., Wells, S.A. and Evans, J.S.O., 2005. Negative thermal expansion in ZrW2O4:Mechanisms, rigid unit modes, and neutron total scattering. Physical Review Letters, 95 (25), 255501.

Wells, S., Menor, S., Hespenheide, B. and Thorpe, M.F., 2005. Constrained geometric simulation of diffusive motion in proteins. Physical Biology, 2 (4), S127.

Zwijnenburg, M.A., Simperler, A., Wells, S.A. and Bell, R.G., 2005. Tetrahedral distortion and energetic packing Penalty in "zeolite" frameworks:Linked phenomena? Journal of Physical Chemistry B, 109 (31), pp. 14783-14785.

Dove, M.T., Calleja, M., Bruin, R., Wakelin, J., Tucker, M.G., Lewis, G.J., Hasan, S.M., Alexandrov, V.N., Keegan, M., Ballard, S., Tyer, R.P., Todorov, I., Wilson, P.B., Alfredsson, M., Price, G.D., Chapman, C., Emmerich, W., Wells, S.A., Marmier, A., Parker, S.C. and Du, Z., 2005. The eMinerals collaboratory:Tools and experience. Molecular Simulation, 31 (5), pp. 329-337.

Wells, S., Alfe, D., Blanchard, L., Brodholt, J., Calleja, M., Catlow, R., Price, D., Tyler, R. and Wright, K., 2005. Ab-initio simulations of magnetic iron sulphides. Molecular Simulation, 31 (5), pp. 379-384.

Sartbaeva, A., Redfern, S.A.T., Reed, S.J.B., Wells, S.A. and Hinton, R.W., 2005. Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations. Journal of Physics-Condensed Matter, 17 (7), pp. 1099-1112.

Hui, Q., Tucker, M.G., Dove, M.T., Wells, S.A. and Keen, D.A., 2005. Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. Journal of Physics-Condensed Matter, 17 (5), S111.

Sartbaeva, A., Wells, S.A. and Redfern, S.A.T., 2004. Li+ ion motion in quartz and β-eucryptite studied by dielectric spectroscopy and atomistic simulations. Journal of Physics-Condensed Matter, 16 (46), pp. 8173-8189.

Gatta, G.D. and Wells, S.A., 2004. Rigid unit modes at high pressure:An explorative study of a fibrous zeolite-like framework with EDI topology. Physics and Chemistry of Minerals, 31 (8), pp. 465-474.

Wells, S., Dove, M. and Tucker, M., 2004. Reverse Monte Carlo with geometric analysis - RMC+GA. Journal of Applied Crystallography, 37 (4), pp. 536-544.

Wells, S.A., Dove, M.T., Tucker, M.G. and Trachenko, K., 2002. Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica. Journal of Physics-Condensed Matter, 14 (18), pp. 4645-4657.

Wells, S. A., Dove, M. T. and Tucker, M. G., 2002. Finding best-fit polyhedral rotations with geometric algebra. Journal of Physics-Condensed Matter, 14 (17), pp. 4567-4584.

This list was generated on Mon Sep 25 09:30:32 2017 IST.