ArticleJournal of chemical theory and computation2018
Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.
Article in Journal of chemical theory and computation, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
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Who cites it
13 citing papers in PubMed, 28 citations in OpenAlex.
- Probe-based identification of metal-binding sites using deep learning representations.Nature communications · 2026Article
- Spectroscopic and Computational Insights into the Mechanism of Cofactor Cobalt-Carbon Bond Homolysis by the Adenosylcobalamin-Dependent Enzyme Ethanolamine Ammonia-Lyase.Journal of the American Chemical Society · 2025Article
- Employing Metadynamics to Predict the Membrane Partitioning of Carboxy-2The journal of physical chemistry. B · 2024Article
- Article
- Non-Aufbau electronic structure in radical enzymes and control of the highly reactive intermediates.Chemical science · 2024Article
- Broadening access to small-molecule parameterization with the force field toolkit.The Journal of chemical physics · 2024Article
- Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation.Scientific reports · 2023Article
- Antimicrobial activity of photosensitizers: arrangement in bacterial membrane matters.Frontiers in molecular biosciences · 2023Article
- A versatile artificial metalloenzyme scaffold enabling direct bioelectrocatalysis in solution.Science advances · 2022Article
- Role of the CarH photoreceptor protein environment in the modulation of cobalamin photochemistry.Biophysical journal · 2021Article
- Experimental and Computational Observations of Immunogenic Cobalt Porphyrin Lipid Bilayers: Nanodomain-Enhanced Antigen Association.Pharmaceutics · 2021Article
- CHARMM force field generation for a cationic thiophene oligomer with ffTK.Journal of molecular modeling · 2021Article
- Recent Advances in Coarse-Grained Models for Biomolecules and Their Applications.International journal of molecular sciences · 2019Review
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
Abstract
Corrinoid cofactors such as cobalamin are used by many enzymes and are essential for most living organisms. Therefore, there is broad interest in investigating cobalamin-protein interactions with molecular dynamics simulations. Previously developed parameters for cobalamins are based mainly on crystal structure data. Here, we report CHARMM-compatible force field parameters for several corrinoids developed from quantum mechanical calculations. We provide parameters for corrinoids in three oxidation states, Co
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.