Evaluating the accuracy of the AMBER protein force fields in modeling dihydrofolate reductase structures: misbalance in the conformational arrangements of the flexible loop domains-Reference-Cited by-同舟云学术

Evaluating the accuracy of the AMBER protein force fields in modeling dihydrofolate reductase structures: misbalance in the conformational arrangements of the flexible loop domains

Published:2022-07-15 Issue: Volume: Page:1-15
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Love Olivia¹^ORCID,Pacheco Lima Maria Carolina¹^ORCID,Clark Casey¹^ORCID,Cornillie Sean¹,Roalstad Shelly¹,Cheatham Thomas E.¹^ORCID

Affiliation:

1. Department of Medicinal Chemistry, College of Pharmacy, University of Utah, Salt Lake City, UT, USA

Funder

NIH

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2098823

Reference60 articles.

1. Assessment of transferable forcefields for protein simulations attests improved description of disordered states and secondary structure propensities, and hints at multi-protein systems as the next challenge for optimization

2. Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis

3. Current approaches to flexible loop modeling

4. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

5. Loop Interactions during Catalysis by Dihydrofolate Reductase from Moritella profunda

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