Hybrid QM/MM vs Pure MM Molecular Dynamics for Evaluating Water Distribution within p21N-ras and the Resulting GTP Electronic Density
Author:
Affiliation:
1. LAAS-CNRS, Université de Toulouse, CNRS, UPS, Toulouse, France
2. Cancer Research Center of Toulouse, INSERM U1037, Université de Toulouse, 31037 Toulouse, France
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b02660
Reference64 articles.
1. Ras-effector interactions, the problem of specificity
2. The GTPase superfamily: a conserved switch for diverse cell functions
3. Modeling the mechanisms of biological GTP hydrolysis
4. Ras Conformational Ensembles, Allostery, and Signaling
5. A Cytoplasmic Protein Stimulates Normal N- ras p21 GTPase, But Does Not Affect Oncogenic Mutants
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