AMBER force field parameters for the Zn (II) ions of the tunneling-fold enzymes GTP cyclohydrolase I and 6‐pyruvoyl tetrahydropterin synthase
Author:
Affiliation:
1. Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Grahamstown, South Africa
Funder
the Organization for Women in Science for the Developing World (OWSD) and the Swedish International Development Cooperation Agency
Publisher
Informa UK Limited
Subject
Molecular Biology,General Medicine,Structural Biology
Link
https://www.tandfonline.com/doi/pdf/10.1080/07391102.2020.1796800
Reference62 articles.
1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2. Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis
3. Zinc plays a key role in human and bacterial GTP cyclohydrolase I
4. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
5. Density-functional exchange-energy approximation with correct asymptotic behavior
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1. Computational Studies on 6-Pyruvoyl Tetrahydropterin Synthase (6-PTPS) of Plasmodium falciparum;Bioinformatics and Biology Insights;2024-01
2. GTP Cyclohydrolase I as a Potential Drug Target: New Insights into Its Allosteric Modulation via Normal Mode Analysis;Journal of Chemical Information and Modeling;2021-08-27
3. Force Field Parameters for Fe2+4S2−4 Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies;Molecules;2021-05-14
4. Force field parameters for Fe2+4S2-4 clusters of dihydropyrimidine dehydrogenase, the 5-fluorouracil cancer drug deactivation protein: a step towards in silico pharmacogenomics studies;2021-04-21
5. Probing the Structural Dynamics of the Plasmodium falciparum Tunneling-Fold Enzyme 6-Pyruvoyl Tetrahydropterin Synthase to Reveal Allosteric Drug Targeting Sites;Frontiers in Molecular Biosciences;2020-09-25
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