Wales group home page

[Research], [People], [Publications], [Software Downloads], [Transition State Benchmarks], [PhD and Post-Doc Opportunities], [Address], [Group Wiki], [Cambridge Cluster Database of Global Minima]


Meetings


Telluride energy landscapes workshops

Books


buy "Energy Landscapes": USA, UK

Recent Publications


  • E. Malolepsza, B. Strodel, M. Khalili, S. Trygubenko, S. Fejer and D.J. Wales, J. Comp. Chem., in press (2009).
    Symmetrisation of the AMBER and CHARMM Force Fields

  • F. Calvo and D.J. Wales, J. Chem. Phys., in press (2009).
    Stepwise Melting of a Model Glass Former Under Confinement

  • M. Blanco-Rey, S.J. Jenkins and D.J. Wales, J. Phys. Chem. C, in press (2009).
    Mechanisms for H2 reduction on the PdO{101} surface and the Pd{100}-sqrt(5) x sqrt(5)R27o-O surface oxide

  • J.A. Elliott, Y. Shibuta and D.J. Wales, Phil. Mag, in press (2009).
    Global Minima of Transition Metal Clusters Described by Finnis--Sinclair Potentials: a Comparison with Semi-Empirical Molecular Orbital Theory

  • D.J. Wales, H. McKay and E.L. Altschuler, Phys. Rev. B, 79, 224115 (2009).
    Defect Motifs for Spherical Topologies

  • H. McKay, S.J. Jenkins and D.J. Wales, J. Phys. Chem. C, in press (2009).
    Theory of NHx+/-H Reactions on Fe{211}

  • V.K. de Souza and D.J. Wales, J. Chem. Phys., 130, 194508 (2009).
    Connectivity in the Potential Energy Landscape for Binary Lennard-Jones Systems

  • D.J. Wales, J. Chem. Phys., 130, 204111 (2009).
    Calculating Rate Constants and Committor Probabilities for Transition Networks by Graph Transformation
    		•

  • M. Khalili and D.J. Wales, J. Chem. Theor. Comput, in press (2009).
    Computer simulations of peptides from the P53 DNA binding domain

  • J.M. Carr and D.J. Wales, Phys. Chem. Chem. Phys., 11, 3341-3354 (2009).
    Refined kinetic transition networks for the GB1 hairpin peptide

  • S.N. Fejer, T. James, J. Hernandez-Rojas and D.J. Wales, Phys. Chem. Chem. Phys., 11, 2098-2014 (2009).
    Energy Landscapes for Shells Assembled from Pentagonal and Hexagonal Pyramids

  • D. Chakrabarti and D.J. Wales, Phys. Chem. Chem. Phys., 11, 1970-1976, (2009).
    Simulations of Rigid Bodies in an Angle-Axis Framework

  • N. Ning, F. Calvo, A.C.T. van Duin, D.J. Wales, and H. Vach, J. Phys. Chem. C, 113, 518-523 (2009).
    Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials

  • B. Strodel and D.J. Wales, Chem. Phys. Lett., 466, 105-115 (2008).
    Frontiers Article: Free Energy Surfaces from an Extended Harmonic Superposition Approach and Kinetics for Alanine Dipeptide

  • V.K. de Souza and D.J. Wales, J. Chem. Phys., 129, 164507 (2008)
    Energy Landscapes for Diffusion: Analysis of Cage-Breaking Processes

  • M.A. Miller, J.J. Shepherd and D.J. Wales, Mol. Phys., 106, 1655-1664 (2008).
    Structural Trends in Clusters of Quadrupolar Spheres

  • D.J. Wales, J.M. Carr, M. Khalili, V.K. de Souza, B. Strodel, and C.S. Whittleston, in "Energy Flow in Proteins", edited by D. Leitner and J. Straub, Taylor and Francis/CRC Press, 315-340, 2008.
    Pathways and Rates for Structural Transformations of Peptides and Proteins

  • J.M. Carr and D.J. Wales, J. Phys. Chem. B, 112, 8760-8769 (2008).
    Folding Pathways and Rates for the Three-Stranded beta-sheet Peptide Beta3s Using Discrete Path Sampling

  • B. Strodel, A. Fitzpatrick, M. Vendruscolo, C.M. Dobson and D.J. Wales, J. Phys. Chem. B, 112, 9998-10004 (2008).
    Characterising the First Steps of Amyloid Formation for the ccbeta Peptide

  • D. Chakrabarti and D.J. Wales, Phys. Rev. E, 77, 051709 (2008).
    Energy Landscape of a Model Discotic Liquid Crystal

  • M.C. Prentiss, D.J. Wales and P.G. Wolynes, J. Chem. Phys., 128, 225106 (2008).
    Protein Structure Prediction Using Basin-Hopping

  • F. Calvo and D.J. Wales, J. Chem. Phys., 128, 154501 (2008).
    Relaxation of Caloric Curves on Complex Potential Energy Surfaces

  • F. Calvo, D.J. Wales, J.P.K. Doye, R.S. Berry, P. Labastie and M. Schmidt, Europhys. Lett., 82, 43003 (2008).
    Comment on "Critical analysis of negative heat capacities in nanoclusters"

  • D. Chakrabarti and D.J. Wales, Phys. Rev. Lett., 100, 127801 (2008).
    Tilted and Helical Columnar Phases for an Axially Symmetric Discoidal System

  • B. Strodel and D.J. Wales, J. Chem. Theor. Comput., 4, 657-672 (2008).
    Implicit solvent models and the energy landscape for aggregation of the amyloidogenic KFFE peptide

  • M. Khalili and D.J. Wales, J. Phys. Chem. B, 112, 2456-2465 (2007).
    Pathways for Conformational Change in Nitrogen Regulatory Protein C from Discrete Path Sampling

  • B. Strodel, C.S. Whittleston and D.J. Wales, J. Am. Chem. Soc., 129, 16005-16014 (2007).
    Thermodynamics and Kinetics of Aggregation for the GNNQQNY Peptide

  • E.F. Koslover and D.J. Wales, J. Chem. Phys., 127, 234105 (2007).
    Geometry Optimisation for Peptides and Proteins: Comparison of Cartesian and Internal Coordinates

  • S.N. Fejer and D.J. Wales, Phys. Rev. Lett., 99, 086106 (2007).
    Helix Self-Assembly from Anisotropic Molecules

    • Complete Publications List

     
    [Back] Cambridge chemistry department homepage.