Nunez JR - Search Results

1

Quantum Chemistry Calculations for Metabolomics.

Borges RM, Colby SM, Das S, Edison AS, Fiehn O, Kind T, Lee J, Merrill AT, Merz KM Jr, Metz TO, Nunez JR, Tantillo DJ, Wang LP, Wang S, Renslow RS. Borges RM, et al. Among authors: nunez jr. Chem Rev. 2021 May 26;121(10):5633-5670. doi: 10.1021/acs.chemrev.0c00901. Epub 2021 May 12. Chem Rev. 2021. PMID: 33979149 Free PMC article. Review.

2

NanoSIMS for biological applications: Current practices and analyses.

Nuñez J, Renslow R, Cliff JB 3rd, Anderton CR. Nuñez J, et al. Biointerphases. 2017 Sep 27;13(3):03B301. doi: 10.1116/1.4993628. Biointerphases. 2017. PMID: 28954518 Review.

3

Optimizing colormaps with consideration for color vision deficiency to enable accurate interpretation of scientific data.

Nuñez JR, Anderton CR, Renslow RS. Nuñez JR, et al. PLoS One. 2018 Aug 1;13(7):e0199239. doi: 10.1371/journal.pone.0199239. eCollection 2018. PLoS One. 2018. PMID: 30067751 Free PMC article.

4

An automated framework for NMR chemical shift calculations of small organic molecules.

Yesiltepe Y, Nuñez JR, Colby SM, Thomas DG, Borkum MI, Reardon PN, Washton NM, Metz TO, Teeguarden JG, Govind N, Renslow RS. Yesiltepe Y, et al. Among authors: nunez jr. J Cheminform. 2018 Oct 26;10(1):52. doi: 10.1186/s13321-018-0305-8. J Cheminform. 2018. PMID: 30367288 Free PMC article.

5

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries.

Colby SM, Thomas DG, Nuñez JR, Baxter DJ, Glaesemann KR, Brown JM, Pirrung MA, Govind N, Teeguarden JG, Metz TO, Renslow RS. Colby SM, et al. Among authors: nunez jr. Anal Chem. 2019 Apr 2;91(7):4346-4356. doi: 10.1021/acs.analchem.8b04567. Epub 2019 Mar 6. Anal Chem. 2019. PMID: 30741529 Free PMC article.

6

Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples.

Nuñez JR, Colby SM, Thomas DG, Tfaily MM, Tolic N, Ulrich EM, Sobus JR, Metz TO, Teeguarden JG, Renslow RS. Nuñez JR, et al. J Chem Inf Model. 2019 Sep 23;59(9):4052-4060. doi: 10.1021/acs.jcim.9b00444. Epub 2019 Aug 20. J Chem Inf Model. 2019. PMID: 31430141 Free PMC article.

7

Deep Learning to Generate in Silico Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples.

Colby SM, Nuñez JR, Hodas NO, Corley CD, Renslow RR. Colby SM, et al. Among authors: nunez jr. Anal Chem. 2020 Jan 21;92(2):1720-1729. doi: 10.1021/acs.analchem.9b02348. Epub 2020 Jan 6. Anal Chem. 2020. PMID: 31661259

8

Nitrogen Source Governs Community Carbon Metabolism in a Model Hypersaline Benthic Phototrophic Biofilm.

Anderton CR, Mobberley JM, Cole JK, Nunez JR, Starke R, Boaro AA, Yesiltepe Y, Morton BR, Cory AB, Cardamone HC, Hofmockel KS, Lipton MS, Moran JJ, Renslow RS, Fredrickson JK, Lindemann SR. Anderton CR, et al. Among authors: nunez jr. mSystems. 2020 Jun 9;5(3):e00260-20. doi: 10.1128/mSystems.00260-20. mSystems. 2020. PMID: 32518194 Free PMC article.

9

Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets.

Nuñez JR, Mcgrady M, Yesiltepe Y, Renslow RS, Metz TO. Nuñez JR, et al. J Chem Inf Model. 2020 Dec 28;60(12):6251-6257. doi: 10.1021/acs.jcim.0c00899. Epub 2020 Dec 7. J Chem Inf Model. 2020. PMID: 33283505 Free PMC article.

10

Application and assessment of deep learning for the generation of potential NMDA receptor antagonists.

Schultz KJ, Colby SM, Yesiltepe Y, Nuñez JR, McGrady MY, Renslow RS. Schultz KJ, et al. Among authors: nunez jr. Phys Chem Chem Phys. 2021 Jan 21;23(2):1197-1214. doi: 10.1039/d0cp03620j. Phys Chem Chem Phys. 2021. PMID: 33355332

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