CHARMM‐GUI DEER facilitator for spin‐pair distance distribution calculations and preparation of restrained‐ensemble molecular dynamics simulations-Reference-Cited by-同舟云学术

CHARMM‐GUI DEER facilitator for spin‐pair distance distribution calculations and preparation of restrained‐ensemble molecular dynamics simulations

Published:2019-07-22 Issue:5 Volume:41 Page:415-420
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Qi Yifei¹,Lee Jumin²,Cheng Xi³,Shen Rong⁴,Islam Shahidul M.⁵,Roux Benoît⁴,Im Wonpil²^ORCID

Affiliation:

1. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular EngineeringEast China Normal University Shanghai 200062 China

2. Departments of Biological Sciences and BioengineeringLehigh University Bethlehem Pennsylvania 18015

3. State Key Laboratory of Drug ResearchShanghai Institute of Materia Medica, Chinese Academy of Sciences 555 Zuchongzhi Road, Shanghai, 201203 China

4. Department of Biochemistry and Molecular Biology and Department of ChemistryUniversity of Chicago Chicago Illinois 60637

5. Department of ChemistryUniversity of Illinois at Chicago Chicago Illinois 60607

Funder

National Institute of General Medical Sciences

National Natural Science Foundation of China

Natural Science Foundation of Shanghai

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26032

Reference50 articles.

1. DEER Distance Measurements on Proteins

2. Watching proteins move using site-directed spin labeling

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4. Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme

5. Restrained-Ensemble Molecular Dynamics Simulations Based on Distance Histograms from Double Electron–Electron Resonance Spectroscopy

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