Department of Chemistry

David J Wales Publications (recent)


Design principles for Bernal spirals and helices with tunable pitch
David J Wales, Dwaipayan Chakrabarti, Halim Kusumaatmaja, Szilard Fejer
Nanoscale DOI: 10.1039/C4NR00324A


Clusters of Coarse-Grained Water Molecules.
Farrell JD, Wales DJ
J Phys Chem A, 2014, -. DOI: 10.1021/jp4119666


Proton Transfer Pathways, Energy Landscape, and Kinetics in Creatine–Water Systems
Olga Ivchenko, Chris S Whittleston, Joanne M Carr, Petra Imhof, Steffen Goerke, Peter Bachert, and David J Wales
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp410172k


Chemistry, geometry, and defects in two dimensions.
Wales DJ
ACS Nano, 2014, 2, 1081-1085. DOI: 10.1021/nn500645r


A Kinetic Approach to the Sequence-Aggregation Relationship in Disease-Related Protein Assembly
Barz B, Wales DJ, Strodel B
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 4, 1003-1011. DOI: 10.1021/jp412648u


Observation time scale, free-energy landscapes, and molecular symmetry.
Wales DJ, Salamon P
Proc Natl Acad Sci U S A, 2014, 2, 617-622. DOI: 10.1073/pnas.1319599111


Communication: a new paradigm for structure prediction in multicomponent systems.
Schebarchov D, Wales DJ
J Chem Phys, 2013, 22, 221101-. DOI: 10.1063/1.4843956


A conformational factorisation approach for estimating the binding free energies of macromolecules.
Mochizuki K, Whittleston CS, Somani S, Kusumaatmaja H, Wales DJ
Phys Chem Chem Phys, 2014, 7, 2842-2853. DOI: 10.1039/C3CP53537A


Energy landscapes and global thermodynamics for alanine peptides.
Somani S, Wales DJ
J Chem Phys, 2013, 12, 121909-. DOI: 10.1063/1.4813627


Exploring energy landscapes: from molecular to mesoscopic systems.
Chakrabarti D, Kusumaatmaja H, Rühle V, Wales DJ
Phys Chem Chem Phys, 2014, 11, 5014-5025. DOI: 10.1039/C3CP52603H