3.2k citations · 6.3k across the 36 of their papers we have counts for
Showing 2013 · physics.chem-phShow all
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physics.chem-ph2013★ 23 cited
Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U
Daniel J. Cole, David D. O'Regan, Mike C. Payne
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for co…
physics.chem-ph2013★ 79 cited
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
Greg Lever, Daniel J Cole, Nicholas D M Hine +2
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Re…