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ISNI: 
0000 0001 1566 588X 
Name: 
Wales, D.
Wales, D. J.
Wales, David
Wales, David J.
Wales, David John

Dates: 
born 19630921 
Creation class: 
article
Language material
text
txt

Creation role: 
author
editor
redactor
writer of accompanying material

Related names: 
Fowler, P. W. (1956 ))
Mingos, D. M. P. (1944)
Mingos, David Michael P. (1944 ))
Mingos, David Michael Patrick (1944)
Mingos, Michael (1944)
University of Cambridge

Titles: 
ab initio study of tunneling splittings in the water dimer., An
ab initio study of tunneling splittings in the water trimer., An
Analysis of cooperativity and localization for atomic rearrangements.
Archetypal energy landscapes: dynamical diagnosis.
Archetypal energy landscapes (in molecular clusters)
Calculating rate constants and committor probabilities for transition networks by graph transformation (7 pages)
Calculating the Rate of Loss of Information from Chaotic Time Series by Forecasting
Changes of morphology and capping of model transition metal clusters
Characterizing the First Steps of Amyloid Formation for the cc beta Peptide
Characterizing the first steps of amyloid formation for the ccbeta peptide.
CoarseGraining of Energy Landscape of Proteins  structural stability of the most stable states, A
Colloidal selfassembly: designed to yield.
Comment on "effect of potential energy distribution on the melting of clusters".
Comparison of doubleended transition state search methods.
Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former.
computer simulation of protein folding
Connectivity in the potential energy landscape for binary LennardJones systems.
Defect Migration in Crystalline Silicon
Diagnosing broken ergodicity using an energy fluctuation metric.
Discrete path sampling
doublefunnel energy landscape of the 38atom LennardJones cluster, The
doubly nudged elastic band method for finding transition states., A
dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics., The
Dynamics of Structural Transitions in Sodium Chloride Clusters, The
Effect of salt bridges on the energy landscape of a model protein.
Emergent complexity from simple anisotropic building blocks: shells, tubes, and spirals.
energy landscape as a unifying theme in molecular science., The
energy landscape, folding pathways and the kinetics of a knotted protein., The
Energy landscape of a model discotic liquid crystal.
Energy landscape of a model protein
Energy landscapes, 2003:
Energy landscapes and properties of biomolecules.
Energy landscapes for diffusion: analysis of cagebreaking processes.
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids.
Energy landscapes for water clusters in a uniform electric field.
Energy Landscapes: from Clusters to Biomolecules
Energy Landscapes, Global Optimisation and Dynamics of the Polyalanine Ac(ala)8NHMe
Energy landscapes of clusters bound by shortranged potentials.
Energy landscapes: some new horizons.
Equilibrium density of states and thermodynamic properties of a model glass former.
Equilibrium thermodynamics from basinsampling.
Evolution of the Potential Energy Surface with Size for LennardJones Clusters
EXPLORING THE ENERGY LANDSCAPE
Finding pathways between distant local minima.
Folding of the GB1 hairpin peptide from discrete path sampling.
Folding pathways and rates for the threestranded betasheet peptide Beta3s using discrete path sampling.
Global Minima of Protonated Water Clusters
Global optimization and folding pathways of selected alphahelical proteins.
Global optimization and the energy landscapes of Dzugutov clusters.
Global optimization of clusters, crystals, and biomolecules
Graph transformation method for calculating waiting times in Markov chains.
Helix selfassembly from anisotropic molecules.
How many dimensions are required to approximate the potential energy landscape of a model protein?
Influence of vibrational energy flow on isomerization of flexible molecules: incorporating nonRiceRamspergerKasselMarcus kinetics in the simulation of dipeptide isomerization.
Intermolecular forces and clusters
Interpolation schemes for peptide rearrangements.
Introduction to cluster chemistry, 1990:
microscopic basis for the global appearance of energy landscapes, A
Modelling proteins: conformational sampling and reconstruction of folding kinetics.
Modelling the internal structure of nascent soot particles
MoleculeDoped Rare Gas Clusters: Structure and Stability of ArnNO(X2Pi1/2,3/2), n<=25, from New Ab initio Potential Energy Surfaces of ArNO
New results for phase transitions from catastrophe theory.
Novel structural motifs in clusters of dipolar spheres: knots, links, and coils.
Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling.
Potential energy and free energy landscapes.
Potential energy surfaces and coordinate dependence
Protein structure prediction using basinhopping.
Protonated water clusters described by an empirical valence bond potential.
Rational design of helical architectures
Rearrangements and Tunneling Splittings in small Water Clusters
Rearrangements and tunneling splittings of protonated water dimer
Rearrangements and tunneling splittings of protonated water trimer
Rearrangements and Tunneling Splittings of Small Water Clusters
Rearrangements of Water Dimer and Hexamer
Refined kinetic transition networks for the GB1 hairpin peptide.
Relaxation Dynamics of C60
Relaxation of caloric curves on complex potential energy surfaces.
Rydberg Excitations in Rare Gas Clusters: Structure and Electronic Spectra of Arn* (3<n<25)
Saddle points and dynamics of LennardJones clusters, solids, and supercooled liquids
Simulations of rigid bodies in an angleaxis framework.
Some further applications of discrete path sampling to cluster isomerization
Some theoretical aspects of cluster chemistry
Stacked clusters of polycyclic aromatic hydrocarbon molecules.
Stepwise melting of a model glass former under confinement.
Structural relaxation in atomic clusters: master equation dynamics.
Structural Relaxation in Morse Clusters: Energy Landscapes
Structural transitions and global minima of Sodium Chloride Clusters
Structure and energetics of model symmetric and asymmetric decahedra.
structure and stability of atomic liquids: From clusters to bulk, The
structure, dynamics and global optimization of clusters
SuperArrhenius diffusion in an undercooled binary LennardJones liquid results from a quantifiable correlation effect.
Symmetrization of the AMBER and CHARMM force fields
Symmetry and density functionals
Taking a walk on a landscape
Theory of C2Hx species on Pt{110} (1x2): reaction pathways for dehydrogenation.
Thermodynamics and kinetics of aggregation for the GNNQQNY peptide.
Thermodynamics and the Global Optimization of LennardJones Clusters
Thermodynamics of water octamer in a uniform electric field.
Tilted and helical columnar phases for an axially symmetric discoidal system.
VirulenceAssociated Substitution D222G in the Hemagglutinin of 2009 Pandemic Influenza A(H1N1) Virus Affects Receptor Binding

Contributed to or performed: 
CHEMPHYSCHEM WEINHEIM
CURRENT OPINION IN STRUCTURAL BIOLOGY
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
JOURNAL OF CHEMICAL PHYSICS
MOLECULAR PHYSICS
NATO ASI SERIES C MATHEMATICAL AND PHYSICAL SCIENCES
PHILOSOPHICAL TRANSACTIONS ROYAL SOCIETY OF LONDON SERIES A MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
SCIENCE NEW YORK THEN WASHINGTON

Notes: 
Thesis (Ph. D.)University of Cambridge, 1988 
Sources: 
BOWKER
JNAM
NTA
ZETO
