All papers authored by Daniel Cole
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Kieron Burke,
Bartolomeo Civalleri ,
Daniel J. Cole ,
Gábor Csányi,
Grégoire David,
Nikitas I. Gidopoulos,
Duncan Gowland,
Trygve Helgaker,
Michael F. Herbst ,
Ben Hourahine ,
Tom J. P. Irons ,
Christoph R. Jacob ,
Pierre-François Loos,
Nisha Mehta
and 12 other authors
Challenges for large scale simulation: general discussion
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Matej Janecek ,
Jamie E. Stokes,
Maxim Rossmann ,
John C. Faver,
Grahame J. McKenzie,
Ashok R. Venkitaraman ,
Marko Hyvönen ,
David R. Spring ,
David J. Huggins ,
William L. Jorgensen
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Sebastian E. Ahnert,
Alex W. Chin
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Nicholas D. M. Hine
Applications of large-scale density functional theory in biology
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Mike C. Payne,
Chris-Kriton Skylaris,
Thomas A. Manz
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Richard Lonsdale,
Kara E. Ranaghan,
David J. Wales,
Adrian J. Mulholland,
Chris-Kriton Skylaris,
Mike C. Payne
Large-Scale Density Functional Theory Transition State Searching in Enzymes
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Julian Tirado-Rives,
William L. Jorgensen
Molecular Dynamics and Monte Carlo Simulations for Protein-Ligand Binding and Inhibitor Design.
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David D. O'Regan,
Mike C. Payne
Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
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Julian Tirado-Rives,
William L. Jorgensen
Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering
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Alex W. Chin,
Nicholas D. M. Hine ,
Peter D. Haynes,
Mike C. Payne
Toward Ab Initio Optical Spectroscopy of the Fenna–Matthews–Olson Complex
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Nicholas D. M. Hine ,
Peter D. Haynes,
Mike C. Payne
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
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Priscilla K. Ang,
Kian Ping Loh
Ion Adsorption at the Graphene/Electrolyte Interface
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Eeson Rajendra,
Meredith Roberts-Thomson,
Bryn Hardwick,
Grahame J. McKenzie,
Mike C. Payne,
Ashok R. Venkitaraman,
Chris-Kriton Skylaris
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C.-K. Skylaris,
E. Rajendra,
A. R. Venkitaraman,
M. C. Payne
Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations
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