95 citations · 130 across the 2 of their papers we have counts for
2 papers
physics.bio-ph2008★ 35 cited
Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations
Lucy Heady, Marivi Fernandez-Serra, Ricardo L. Mancera +6
The rational development of specific inhibitors for the ~500 protein kinases encoded in the human genome is impeded by a poor understanding of the structural basis for the activity…
cond-mat.mtrl-sci2007★ 95 cited
A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard +1
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave…