Probing the Suitability of Different Ca²⁺ Parameters for Long Simulations of Diisopropyl Fluorophosphatase.

ABSTRACT: Organophosphate hydrolases are promising as potential biotherapeutic agents to treat poisoning with pesticides or nerve gases. However, these enzymes often need to be further engineered in order to become useful in practice. One example of such enhancement is the alteration of enantioselectivity of diisopropyl fluorophosphatase (DFPase). Molecular modeling techniques offer a unique opportunity to address this task rationally by providing a physical description of the substrate-binding process. However, DFPase is a metalloenzyme, and correct modeling of metal cations is a challenging task generally coming with a tradeoff between simulation speed and accuracy. Here, we probe several molecular mechanical parameter combinations for their ability to empower long simulations needed to achieve a

SUBMITTER: Zlobin A 

PROVIDER: S-EPMC8510429 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature