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4. Hydrogen peroxide-dependent oxidation of ERK2 within its D-recruitment site alters its substrate selection

Author

Postiglione, Anthony E., Adams, Laquaundra L., Ekhator, Ese S., Odelade, Anuoluwapo E., Patwardhan, Supriya, Chaudhari, Meenal, Pardue, Avery S., Kumari, Anjali, LeFever, William A., Tornow, Olivia P., Kaoud, Tamer S., Neiswinger, Johnathan, Jeong, Jun Seop, Parsonage, Derek, Nelson, Kimberly J., Kc, Dukka B., Furdui, Cristina M., Zhu, Heng, Wommack, Andrew J., Dalby, Kevin N., Dong, Ming, Poole, Leslie B., Keyes, Jeremiah D., and Newman, Robert H.

Published
2023
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15. A collagen glucosyltransferase drives lung adenocarcinoma progression in mice

Author

Guo, Hou-Fu, Bota-Rabassedas, Neus, Terajima, Masahiko, Leticia Rodriguez, B., Gibbons, Don L., Chen, Yulong, Banerjee, Priyam, Tsai, Chi-Lin, Tan, Xiaochao, Liu, Xin, Yu, Jiang, Tokmina-Roszyk, Michal, Stawikowska, Roma, Fields, Gregg B., Miller, Mitchell D., Wang, Xiaoyan, Lee, Juhoon, Dalby, Kevin N., Creighton, Chad J., Phillips, Jr, George N., Tainer, John A., Yamauchi, Mitsuo, and Kurie, Jonathan M.

Published
2021
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18. Modeling Organochlorine Compounds and the σ‑Hole Effect Using a Polarizable Multipole Force Field

Author

Mu, Xiaojiao, Wang, Qiantao, Wang, Lee-Ping, Fried, Stephen D, Piquemal, Jean-Philip, Dalby, Kevin N, and Ren, Pengyu

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Carbon Tetrachloride, Gases, Halogens, Hydrocarbons, Chlorinated, Methyl Chloride, Models, Molecular, Quantum Theory, Static Electricity, Thermodynamics, Physical Sciences, Engineering, Chemical sciences, Physical sciences
Abstract

The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurately reproduced the ab initio electrostatic potential around chloromethanes, including CCl4, which has a prominent σ-hole on the Cl atom. The van der Waals parameters for Cl were fitted to the experimental density and heat of vaporization. The calculated hydration free energy, solvent reaction fields, and interaction energies of several homo- and heterodimer of chloromethanes are in good agreement with experimental and ab initio data. This study suggests that sophisticated electrostatic models, such as polarizable atomic multipoles, are needed for accurate description of electrostatics in organochlorine compounds and halogen bonds, although further improvement is necessary for better transferability.

Published
2014

19. PHD2 enzyme is an intracellular manganese sensor that initiates the homeostatic response against elevated manganese.

Author

Gurol, Kerem C., Jursa, Thomas, Eun Jeong Cho, Fast, Walter, Dalby, Kevin N., Smith, Donald R., and Mukhopadhyay, Somshuvra

Subjects
ENDOENZYMES, MANGANESE, HYPOXIA-inducible factors, LIVER cells, DETECTORS
Abstract

Intracellular sensors detect changes in levels of essential metals to initiate homeostatic responses. But, a mammalian manganese (Mn) sensor is unknown, representing a major gap in understanding of Mn homeostasis. Using human-relevant models, we recently reported that: 1) the primary homeostatic response to elevated Mn is upregulation of hypoxia-inducible factors (HIFs), which increases expression of the Mn efflux transporter SLC30A10; and 2) elevated Mn blocks the prolyl hydroxylation of HIFs by prolyl hydroxylase domain (PHD) enzymes, which otherwise targets HIFs for degradation. Thus, the mammalian mechanism for sensing elevated Mn likely relates to PHD inhibition. Moreover, 1) Mn substitutes for a catalytic iron (Fe) in PHD structures; and 2) exchangeable cellular levels of Fe and Mn are comparable. Therefore, we hypothesized that elevated Mn directly inhibits PHD by replacing its catalytic Fe. In vitro assays using catalytically active PHD2, the primary PHD isoform, revealed that Mn inhibited, and Fe supplementation rescued, PHD2 activity. However, a mutation in PHD2 (D315E) that selectively reduced Mn binding without substantially impacting Fe binding or enzymatic activity resulted in complete insensitivity of PHD2 to Mn in vitro. Additionally, hepatic cells expressing full-length PHD2D315E were less sensitive to Mn-induced HIF activation and SLC30A10 upregulation than PHD2wild-type. These results: 1) define a fundamental Mn sensing mechanism for controlling Mn homeostasis--elevated Mn inhibits PHD2, which functions as a Mn sensor, by outcompeting its catalytic Fe, and PHD2 inhibition activates HIF signaling to up-regulate SLC30A10; and 2) identify a unique mode of metal sensing that may have wide applicability. [ABSTRACT FROM AUTHOR]

Published
2024
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26. TABLE 2 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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27. FIGURE 2 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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28. Data from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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29. FIGURE 3 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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30. Supplementary Table S1 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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31. Supplementary Figure S3 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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32. TABLE 3 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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33. FIGURE 4 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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34. TABLE 1 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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35. FIGURE 1 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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36. Supplementary Materials and Methods from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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37. FIGURE 5 from Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., primary, Edupuganti, Ramakrishna, primary, Kogawa, Takahiro, primary, Park, Jihyun, primary, Tacam, Moises, primary, Tan, Alex W., primary, Mughees, Mohd, primary, Vidhu, Fnu, primary, Liu, Diane D., primary, Taliaferro, Juliana M., primary, Pitner, Mary Kathryn, primary, Browning, Luke S., primary, Lee, Ju-Hyeon, primary, Shen, Yu, primary, Wang, Jian, primary, Ueno, Naoto T., primary, Krishnamurthy, Savitri, primary, Hortobagyi, Gabriel N., primary, Tripathy, Debu, primary, Van Laere, Steven J., primary, Bartholomeusz, Geoffrey, primary, Dalby, Kevin N., primary, and Bartholomeusz, Chandra, primary

Published
2023
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38. Maternal Embryonic Leucine Zipper Kinase is Associated with Metastasis in Triple-negative Breast Cancer

Author

Xie, Xuemei, primary, Chauhan, Gaurav B., additional, Edupuganti, Ramakrishna, additional, Kogawa, Takahiro, additional, Park, Jihyun, additional, Tacam, Moises, additional, Tan, Alex W., additional, Mughees, Mohd, additional, Vidhu, Fnu, additional, Liu, Diane D., additional, Taliaferro, Juliana M., additional, Pitner, Mary Kathryn, additional, Browning, Luke S., additional, Lee, Ju-Hyeon, additional, Shen, Yu, additional, Wang, Jian, additional, Ueno, Naoto T., additional, Krishnamurthy, Savitri, additional, Hortobagyi, Gabriel N., additional, Tripathy, Debu, additional, Van Laere, Steven J., additional, Bartholomeusz, Geoffrey, additional, Dalby, Kevin N., additional, and Bartholomeusz, Chandra, additional

Published
2023
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43. Modulating multi-functional ERK complexes by covalent targeting of a recruitment site in vivo

Author

Kaoud, Tamer S., Johnson, William H., Ebelt, Nancy D., Piserchio, Andrea, Zamora-Olivares, Diana, Van Ravenstein, Sabrina X., Pridgen, Jacey R., Edupuganti, Ramakrishna, Sammons, Rachel, Cano, Micael, Warthaka, Mangalika, Harger, Matthew, Tavares, Clint D. J., Park, Jihyun, Radwan, Mohamed F., Ren, Pengyu, Anslyn, Eric V., Tsai, Kenneth Y., Ghose, Ranajeet, and Dalby, Kevin N.

Published
2019
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45. Supplementary Materials and Methods, Supplementary Tables 1 through 5, and Supplementary Figures 1 through 10 from Definition of a Novel Feed-Forward Mechanism for Glycolysis-HIF1α Signaling in Hypoxic Tumors Highlights Aldolase A as a Therapeutic Target

Author

Grandjean, Geoffrey, primary, de Jong, Petrus R., primary, James, Brian P., primary, Koh, Mei Yee, primary, Lemos, Robert, primary, Kingston, John, primary, Aleshin, Alexander, primary, Bankston, Laurie A., primary, Miller, Claudia P., primary, Cho, Eun Jeong, primary, Edupuganti, Ramakrishna, primary, Devkota, Ashwini, primary, Stancu, Gabriel, primary, Liddington, Robert C., primary, Dalby, Kevin N., primary, and Powis, Garth, primary

Published
2023
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46. Data from Definition of a Novel Feed-Forward Mechanism for Glycolysis-HIF1α Signaling in Hypoxic Tumors Highlights Aldolase A as a Therapeutic Target

Author

Grandjean, Geoffrey, primary, de Jong, Petrus R., primary, James, Brian P., primary, Koh, Mei Yee, primary, Lemos, Robert, primary, Kingston, John, primary, Aleshin, Alexander, primary, Bankston, Laurie A., primary, Miller, Claudia P., primary, Cho, Eun Jeong, primary, Edupuganti, Ramakrishna, primary, Devkota, Ashwini, primary, Stancu, Gabriel, primary, Liddington, Robert C., primary, Dalby, Kevin N., primary, and Powis, Garth, primary

Published
2023
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47. Identification of a conserved S2 epitope present on spike proteins from all highly pathogenic coronaviruses

Author

Silva, Rui P, primary, Huang, Yimin, primary, Nguyen, Annalee W, primary, Hsieh, Ching-Lin, additional, Olaluwoye, Oladimeji S, additional, Kaoud, Tamer S, additional, Wilen, Rebecca E, additional, Qerqez, Ahlam N, additional, Park, Jun-Gyu, additional, Khalil, Ahmed M, additional, Azouz, Laura R, additional, Le, Kevin C, additional, Bohanon, Amanda L, additional, DiVenere, Andrea M, additional, Liu, Yutong, additional, Lee, Alison G, additional, Amengor, Dzifa A, additional, Shoemaker, Sophie R, additional, Costello, Shawn M, additional, Padlan, Eduardo A, additional, Marqusee, Susan, additional, Martinez-Sobrido, Luis, additional, Dalby, Kevin N, additional, D'Arcy, Sheena, additional, McLellan, Jason S, additional, and Maynard, Jennifer A, additional

Published
2023
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49. Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition

Author

Maghsoud, Yazdan, primary, Vázquez-Montelongo, Erik Antonio, additional, Yang, Xudong, additional, Liu, Chengwen, additional, Jing, Zhifeng, additional, Lee, Juhoon, additional, Harger, Matthew, additional, Smith, Ally K., additional, Espinoza, Miguel, additional, Guo, Hou-Fu, additional, Kurie, Jonathan M., additional, Dalby, Kevin N., additional, Ren, Pengyu, additional, and Cisneros, G. Andrés, additional

Published
2023
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50. Author response: Identification of a conserved S2 epitope present on spike proteins from all highly pathogenic coronaviruses

Author

Silva, Rui P, primary, Huang, Yimin, primary, Nguyen, Annalee W, primary, Hsieh, Ching-Lin, additional, Olaluwoye, Oladimeji S, additional, Kaoud, Tamer S, additional, Wilen, Rebecca E, additional, Qerqez, Ahlam N, additional, Park, Jun-Gyu, additional, Khalil, Ahmed M, additional, Azouz, Laura R, additional, Le, Kevin C, additional, Bohanon, Amanda L, additional, DiVenere, Andrea M, additional, Liu, Yutong, additional, Lee, Alison G, additional, Amengor, Dzifa A, additional, Shoemaker, Sophie R, additional, Costello, Shawn M, additional, Padlan, Eduardo A, additional, Marqusee, Susan, additional, Martinez-Sobrido, Luis, additional, Dalby, Kevin N, additional, D'Arcy, Sheena, additional, McLellan, Jason S, additional, and Maynard, Jennifer A, additional

Published
2023
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