Department of Chemistry

David J Wales Publications (2010)


Transmembrane Structures for Alzheimer's A beta(1-42) Oligomers
Strodel B, Lee JWL, Whittleston CS, Wales DJ
J AM CHEM SOC, 2010, 38, 13300-13312. DOI: 10.1021/ja103725c


Virulence-associated substitution D222G in the hemagglutinin of 2009 pandemic influenza A(H1N1) virus affects receptor binding.
Chutinimitkul S, Herfst S, Steel J, Lowen AC, Ye J, van Riel D, Schrauwen EJ, Bestebroer TM, Koel B, Burke DF, Sutherland-Cash KH, Whittleston CS, Russell CA, Wales DJ, Smith DJ, Jonges M, Meijer A, Koopmans M, Rimmelzwaan GF, Kuiken T, Osterhaus AD, García-Sastre A, Perez DR, Fouchier RA
J Virol, 2010-11, 22, 11802-11813. DOI: 10.1128/JVI.01136-10


Energy landscapes of clusters bound by short-ranged potentials.
Wales DJ
Chemphyschem, 2010, 12, 2491-2494. DOI: 10.1002/cphc.201000233


Effect of hydrogen bonding on the dynamical stability of water clusters
Green JR, Hofer TS, Wales DJ
ABSTR PAP AM CHEM S, 2010, -.


The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein
Prentiss MC, Wales DJ, Wolynes PG
PLOS COMPUT BIOL, 2010-07, 7, -. DOI: 10.1371/journal.pcbi.1000835


Symmetrization of the AMBER and CHARMM force fields.
Małolepsza E, Strodel B, Khalili M, Trygubenko S, Fejer SN, Wales DJ
J Comput Chem, 2010-05, 7, 1402-1409. DOI: 10.1002/jcc.21425


Modelling the internal structure of nascent soot particles
Totton TS, Chakrabarti D, Misquitta AJ, Sander M, Wales DJ, Kraft M
COMBUST FLAME, 2010-05, 5, 909-914. DOI: 10.1016/j.combustflame.2009.11.013


Interpolation schemes for peptide rearrangements.
Bauer MS, Strodel B, Fejer SN, Koslover EF, Wales DJ
J Chem Phys, 2010, 5, 54101-. DOI: 10.1063/1.3273617


Hydrogen on graphene under stress: Molecular dissociation and gap opening
McKay H, Wales DJ, Jenkins SJ, Verges JA, de Andres PL
PHYS REV B, 2010-02, 7, -. DOI: 10.1103/PhysRevB.81.075425


Energy landscapes: some new horizons.
Wales DJ
Curr Opin Struct Biol, 2010-02, 1, 3-10. DOI: 10.1016/j.sbi.2009.12.011


Emergent complexity from simple anisotropic building blocks: shells, tubes, and spirals.
Fejer SN, Chakrabarti D, Wales DJ
ACS Nano, 2010, 1, 219-228. DOI: 10.1021/nn9013565


Modelling proteins: Conformational sampling and reconstruction of folding kinetics
Klenin K, Strodel B, Wales DJ, Wenzel W
Biochimica et Biophysica Acta - Proteins and Proteomics, 2010, -.


Energy Landscapes and Structure Prediction Using Basin-Hopping
Wales DJ
Modern Methods of Crystal Structure Prediction, 2010, 29-54.