Article

Exploring the pH-dependent structure-dynamics-function relationship of human renin

2020-10-15

Abstract excerpt

Renin is a pepsin-like aspartyl protease and an important drug target for the treatment of hypertension; despite three decades’ research, its pH-dependent structure-function relationship remains poorly understood. Here we employed the continuous constant pH molecular dynamics (CpHMD) simulations to decipher the acid/base roles of renin’s catalytic dyad and the conformational dynamics of the flap, which is a common...

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Literature Corpus work: 8b02549e-e659-5c9d-8586-82ee0d62d303
DOI: 10.1101/2020.10.15.340935

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