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Article

pKa analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "multiscale" QM/MM simulations and mechanistic implications.

The journal of physical chemistry. A - 5 Jul 2007

Riccardi Demian, Cui Qiang

Abstract excerpt

To quantitatively explore the applicability of the generalized solvent boundary potential (GSBP) based QM/MM approach as a "multiscale" framework for studying chemical reactions in biomolecules, the structural and energetic properties of the Human Carbonic Anhydrase II (CAII) are analyzed and compared to those from periodic boundary condition (PBC) simulations and available experimental data. Although the atomic...

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PMID: 17506534
DOI: 10.1021/jp070699w

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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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