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Article

QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate.

Proteins - 15 Aug 2005

Grigorenko Bella L, Nemukhin Alexander V, Topol Igor A, Cachau Raul E, Burt Stanley K

Abstract excerpt

The mechanism of the hydrolysis reaction of guanosine triphosphate (GTP) by the protein complex Ras-GAP (p21(ras) - p120(GAP)) has been modeled by the quantum mechanical-molecular mechanical (QM/MM) and ab initio quantum calculations. Initial geometry configurations have been prompted by atomic coordinates of a structural analog (PDBID:1WQ1). It is shown that the minimum energy reaction path is consistent with an...

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PMID: 15906320
DOI: 10.1002/prot.20472

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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