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Article

Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study.

Physical chemistry chemical physics : PCCP - 16 Sept 2020

Zanetti-Polzi Laura, Aschi Massimiliano, Daidone Isabella

Abstract excerpt

We investigate the coupling between the proton transfer (PT) energetics and the protein-solvent dynamics using the intra-molecular PT in wild type (wt) human carbonic anhydrase II and its ten-fold faster mutant Y7F/N67Q as a test case. We calculate the energy variation upon PT, and from that we also calculate the PT reaction free energy, making use of a hybrid quantum mechanics/molecular dynamics approach. In...

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PMID: 32857091
DOI: 10.1039/d0cp03652h

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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