Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials

Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials

We report the results of calculations of the Gibbs energy profiles of the guanosine triphosphate (GTP) hydrolysis by the Arl3-RP2 protein complex using molecular dynamics (MD) simulations with ab initio type QM/MM potentials. The chemical reaction of GTP hydrolysis to guanosine diphosphate (GDP) and...

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Bibliographic Details
Main Authors: Maria G. Khrenova, Egor S. Bulavko, Fedor D. Mulashkin, Alexander V. Nemukhin
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Molecules
Subjects:
GTP hydrolysis
Arl3-RP2
reaction mechanism
Gibbs energy profiles
QM/MM
QM/MM molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/26/13/3998

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https://www.mdpi.com/1420-3049/26/13/3998

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