Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations To Accurately Model Glycosaminoglycan Electrostatic Interactions-Reference-Cited by-同舟云学术

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Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations To Accurately Model Glycosaminoglycan Electrostatic Interactions

Published:2024-09-09 Issue: Volume: Page:
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Riopedre-Fernandez Miguel¹^ORCID,Kostal Vojtech¹^ORCID,Martinek Tomas¹,Martinez-Seara Hector¹^ORCID,Biriukov Denys¹²³^ORCID

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 542/2, CZ-16610 Prague 6, Czech Republic

2. CEITEC − Central European Institute of Technology, Masaryk University, Kamenice 753/5, CZ-62500 Brno, Czech Republic

3. National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 753/5, CZ-62500 Brno, Czech Republic

Funder

Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy

Grantov? Agentura Cesk? Republiky

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00981

Reference107 articles.

1. Zhang, F.; Zhang, Z.; Linhardt, R. J. Handbook of glycomics; Academic Press, 2010; pp. 59–80.

2. The glycocalyx and its significance in human medicine

3. Order Out of Chaos: Assembly of Ligand Binding Sites in Heparan Sulfate

4. Sulfation of Glycosaminoglycans and Its Implications in Human Health and Disorders

5. The glycosaminoglycan interactome 2.0

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