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20012026
most citedAccurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals

86 citations · 344 across the 8 of their papers we have counts for

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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…