Titr-DMD-A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

Autor: Reilley, David J, Wang, Jian, Dokholyan, Nikolay V, Alexandrova, Anastassia N

Publikováno v: Journal of chemical theory and computation, vol 17, iss 7

The pH-dependence of enzyme fold stability and catalytic activity is a fundamentally dynamic, structural property which is difficult to study. The challenges and expense of investigating dynamic, atomic scale behavior experimentally means that comput

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https://escholarship.org/uc/item/5c1984jg

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Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

Autor: Reilley, David J, Fuller, Jack T, Nechay, Michael R, Victor, Marie, Li, Wei, Ruberry, Josiah D, Mujika, Jon I, Lopez, Xabier, Alexandrova, Anastassia N

Publikováno v: Biophysical journal, vol 118, iss 12

An atomistic understanding of metal transport in the human body is critical to anticipate the side effects of metal-based therapeutics and holds promise for new drugs and drug delivery designs. Human serum transferrin (hTF) is a central part of the t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::aa111621ea141a85e7c591dec64da1f9
https://escholarship.org/uc/item/33c6p85j

Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding

Autor: Reilley, David J, Popov, Konstantin I, Dokholyan, Nikolay V, Alexandrova, Anastassia N

Publikováno v: The journal of physical chemistry. B, vol 123, iss 21
Reilley, David J; Popov, Konstantin; Dokholyan, Nikolay V; & Alexandrova, Anastassia N. (2019). Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding.. The journal of physical chemistry. B. doi: 10.1021/acs.jpcb.9b02893. UCLA: Retrieved from: http://www.escholarship.org/uc/item/7dh4x2st

Phenylalanine hydroxylase (PAH) is an iron enzyme catalyzing the oxidation of l-Phe to l-Tyr during phenylalanine catabolism. Dysfunction of PAH leads to the debilitating condition phenylketonuria (PKU), which prompted research into the structure and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::74005d312b87a4a3bb31084839dc6e88
https://escholarship.org/uc/item/7dh4x2st

Visualizing the Dynamic Metalation State of New Delhi Metallo-β-lactamase‑1 in Bacteria Using a Reversible Fluorescent Probe.

Autor: Mehta, Radhika, Rivera, Dann D., Reilley, David J., Tan, Dominique, Thomas, Pei W., Hinojosa, Abigail, Stewart, Alesha C., Cheng, Zishuo, Thomas, Caitlyn A., Crowder, Michael W., Alexandrova, Anastassia N., Fast, Walter, Que, Emily L.

Publikováno v: Journal of the American Chemical Society; 6/9/2021, Vol. 143 Issue 22, p8314-8323, 10p