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Water envelope has a critical impact on the design of protein-protein interaction inhibitors.

Chem. Commun. 56, 4360-4363 (2020)
Verlagsversion Postprint Forschungsdaten DOI
Open Access Green
We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship of PEX14 inhibitors was analyzed as an example using in silico and X-ray data.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Binding-affinity; Molecules; Thermodynamics; Solvent; Surface; Energy
ISSN (print) / ISBN 0009-241X
e-ISSN 1364-548X
Quellenangaben Band: 56, Heft: 31, Seiten: 4360-4363 Artikelnummer: , Supplement: ,
Verlag Royal Society of Chemistry (RSC)
Verlagsort Thomas Graham House, Science Park, Milton Rd, Cambridge Cb4 0wf, Cambs, England
Begutachtungsstatus Peer reviewed