26 citations · 32 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2004★ 26 cited
Conformational Dependence of a Protein Kinase Phosphate Transfer Reaction
Graeme Henkelman, Montiago X. LaBute, Chang-Shung Tung +2
Atomic motions and energetics for a phosphate transfer reaction catalyzed by the cAMP-dependent protein kinase (PKA) are calculated by plane-wave density functional theory, startin…
physics.chem-ph2004★ 6 cited
An Anderson Impurity Model for Efficient Sampling of Adiabatic Potential Energy Surfaces of Transition Metal Complexes
M. X. LaBute, R. G. Endres, D. L. Cox
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inex…