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Person
ISNI: 
0000 0001 1566 588X
Name: 
Wales, D.
Wales, D. J.
Wales, David
Wales, David J.
Wales, David John
Dates: 
born 1963-09-21
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.
Coarse-Graining of Energy Landscape of Proteins - structural stability of the most stable states, A
Colloidal self-assembly: designed to yield.
Comment on "effect of potential energy distribution on the melting of clusters".
Comparison of double-ended 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 Lennard-Jones systems.
Defect Migration in Crystalline Silicon
Diagnosing broken ergodicity using an energy fluctuation metric.
Discrete path sampling
double-funnel energy landscape of the 38-atom Lennard-Jones 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 cage-breaking 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 short-ranged potentials.
Energy landscapes: some new horizons.
Equilibrium density of states and thermodynamic properties of a model glass former.
Equilibrium thermodynamics from basin-sampling.
Evolution of the Potential Energy Surface with Size for Lennard-Jones 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 three-stranded beta-sheet peptide Beta3s using discrete path sampling.
Global Minima of Protonated Water Clusters
Global optimization and folding pathways of selected alpha-helical 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 self-assembly 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 non-Rice-Ramsperger-Kassel-Marcus 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
Molecule-Doped 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 basin-hopping.
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 Lennard-Jones clusters, solids, and supercooled liquids
Simulations of rigid bodies in an angle-axis 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
Super-Arrhenius diffusion in an undercooled binary Lennard-Jones 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 Lennard-Jones Clusters
Thermodynamics of water octamer in a uniform electric field.
Tilted and helical columnar phases for an axially symmetric discoidal system.
Virulence-Associated 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: 
VIAF LC NSK NUKAT SUDOC
BOWKER
JNAM
NTA
ZETO