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Effective therapies are lacking to treat gastrointestinal infections caused by the genus Cryptosporidium, which can be fatal in the immunocompromised. One target of interest is Cryptosporidium hominis (C. hominis) thymidylate synthase-dihydrofolate reductase (ChTS-DHFR), a bifunctional enzyme necessary for DNA biosynthesis. Targeting the TS-TS dimer interface is a novel strategy previously used to identify inhibitors against the related bifunctional enzyme in Toxoplasma gondii. In the present study, we target the ChTS dimer interface through homology modeling and high-throughput virtual screening to identifying allosteric, ChTS-specific inhibitors. Our work led to the discovery of methylenedioxyphenyl-aminophenoxypropanol analogues which inhibit ChTS activity in a manner that is both dose-dependent and influenced by the conformation of the enzyme. Preliminary results presented here include an analysis of structure activity relationships and a ChTS-apo crystal structure of ChTS-DHFR supporting the continued development of inhibitors that stabilize a novel pocket formed in the open conformation of ChTS-TS.

Using a computationally driven approach, a class of inhibitors with picomolar potency known as the catechol diethers were developed targeting the non‐nucleoside‐binding pocket of HIV ‐1 reverse transcriptase. Computational studies suggested that halogen‐bonding interactions between the C5 substituent of the inhibitor and backbone carbonyl of conserved residue Pro95 might be important. While the recently reported crystal structures of the reverse transcriptase complexes confirmed the interactions with the non‐nucleoside‐binding pocket, they revealed the lack of a halogen‐bonding interaction with Pro95. To understand the effects of substituents at the C5 position, we determined additional crystal structures with 5‐Br and 5‐H derivatives. Using comparative structural analysis, we identified several conformations of the ethoxy uracil dependent on the strength of a van der Waals interaction with the C γ of Pro95 and the C5 substitution. The 5‐Cl and 5‐F derivatives position the ethoxy uracil to make more hydrogen bonds, whereas the larger 5‐Br and smaller 5‐H position the ethoxy uracil to make fewer hydrogen bonds. EC 50 values correlate with the trends observed in the crystal structures. The influence of C5 substitutions on the ethoxy uracil conformation may have strategic value, as future derivatives can possibly be modulated to gain additional hydrogen‐bonding interactions with resistant variants of reverse transcriptase.

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTUpdate to Our Reader, Reviewer, and Author Communities—April 2020Cynthia J. BurrowsCynthia J. BurrowsMore by Cynthia J. Burrowshttp://orcid.org/0000-0001-7253-8529, Shu WangShu WangMore by Shu Wanghttp://orcid.org/0000-0001-8781-2535, Hyun Jae KimHyun Jae KimMore by Hyun Jae Kimhttp://orcid.org/0000-0002-6879-9256, Gerald J. MeyerGerald J. MeyerMore by Gerald J. Meyerhttp://orcid.org/0000-0002-4227-6393, Kirk SchanzeKirk SchanzeMore by Kirk Schanzehttp://orcid.org/0000-0003-3342-4080, T. Randall LeeT. Randall LeeMore by T. Randall Leehttp://orcid.org/0000-0001-9584-8861, Jodie L. LutkenhausJodie L. LutkenhausMore by Jodie L. Lutkenhaushttp://orcid.org/0000-0002-2613-6016, David KaplanDavid KaplanMore by David Kaplanhttp://orcid.org/0000-0002-9245-7774, Christopher JonesChristopher JonesMore by Christopher Joneshttp://orcid.org/0000-0003-3255-5791, Carolyn BertozziCarolyn BertozziMore by Carolyn Bertozzihttp://orcid.org/0000-0003-4482-2754, Laura KiesslingLaura KiesslingMore by Laura Kiesslinghttp://orcid.org/0000-0001-6829-1500, Mary Beth MulcahyMary Beth MulcahyMore by Mary Beth Mulcahyhttp://orcid.org/0000-0002-3060-9189, Craig W. LindsleyCraig W. LindsleyMore by Craig W. Lindsleyhttp://orcid.org/0000-0003-0168-1445, M. G. FinnM. G. FinnMore by M. G. Finnhttp://orcid.org/0000-0001-8247-3108, Joel D. BlumJoel D. BlumMore by Joel D. Blumhttp://orcid.org/0000-0001-5389-8633, Prashant KamatPrashant KamatMore by Prashant Kamathttp://orcid.org/0000-0002-2465-6819, Courtney C. AldrichCourtney C. AldrichMore by Courtney C. Aldrichhttp://orcid.org/0000-0001-9261-594X, Stuart RowanStuart RowanMore by Stuart Rowanhttp://orcid.org/0000-0001-8176-0594, Bin Liu Bin LiuMore by Bin Liuhttp://orcid.org/0000-0002-0956-2777, Dennis LiottaDennis LiottaMore by Dennis Liottahttp://orcid.org/0000-0002-7736-7113, Paul S. WeissPaul S. WeissMore by Paul S. Weisshttp://orcid.org/0000-0001-5527-6248, Deqing ZhangDeqing ZhangMore by Deqing Zhanghttp://orcid.org/0000-0002-5709-6088, Krishna N. GaneshKrishna N. GaneshMore by Krishna N. Ganeshhttp://orcid.org/0000-0003-2292-643X, Patrick SextonPatrick SextonMore by Patrick Sextonhttp://orcid.org/0000-0001-8902-2473, Harry A. AtwaterHarry A. AtwaterMore by Harry A. Atwaterhttp://orcid.org/0000-0001-9435-0201, J. Justin GoodingJ. Justin GoodingMore by J. Justin Goodinghttp://orcid.org/0000-0002-5398-0597, David T. AllenDavid T. AllenMore by David T. Allenhttp://orcid.org/0000-0001-6646-8755, Christopher A. VoigtChristopher A. VoigtMore by Christopher A. Voigthttp://orcid.org/0000-0003-0844-4776, Jonathan SweedlerJonathan SweedlerMore by Jonathan Sweedlerhttp://orcid.org/0000-0003-3107-9922, Alanna SchepartzAlanna SchepartzMore by Alanna Schepartzhttp://orcid.org/0000-0003-2127-3932, Vincent RotelloVincent RotelloMore by Vincent Rotellohttp://orcid.org/0000-0002-5184-5439, Sébastien LecommandouxSébastien LecommandouxMore by Sébastien Lecommandouxhttp://orcid.org/0000-0003-0465-8603, Shana J. SturlaShana J. SturlaMore by Shana J. Sturlahttp://orcid.org/0000-0001-6808-5950, Sharon Hammes-SchifferSharon Hammes-SchifferMore by Sharon Hammes-Schifferhttp://orcid.org/0000-0002-3782-6995, Jillian BuriakJillian BuriakMore by Jillian Buriakhttp://orcid.org/0000-0002-9567-4328, Jonathan W. SteedJonathan W. SteedMore by Jonathan W. Steedhttp://orcid.org/0000-0002-7466-7794, Hongwei WuHongwei WuMore by Hongwei Wuhttp://orcid.org/0000-0002-2816-749X, Julie ZimmermanJulie ZimmermanMore by Julie Zimmermanhttp://orcid.org/0000-0002-5392-312X, Bryan BrooksBryan BrooksMore by Bryan Brookshttp://orcid.org/0000-0002-6277-9852, Phillip SavagePhillip SavageMore by Phillip Savagehttp://orcid.org/0000-0002-7902-3744, William TolmanWilliam TolmanMore by William Tolmanhttp://orcid.org/0000-0002-2243-6409, Thomas F. HofmannThomas F. HofmannMore by Thomas F. Hofmannhttp://orcid.org/0000-0003-4057-7165, Joan F. BrenneckeJoan F. BrenneckeMore by Joan F. Brenneckehttp://orcid.org/0000-0002-7935-2134, Thomas A. HolmeThomas A. HolmeMore by Thomas A. Holmehttp://orcid.org/0000-0003-0590-5848, Kenneth M. Merz Jr.Kenneth M. Merz, Jr.More by Kenneth M. Merz, Jr.http://orcid.org/0000-0001-9139-5893, Gustavo ScuseriaGustavo ScuseriaMore by Gustavo Scuseriahttp://orcid.org/0000-0002-4635-8126, William JorgensenWilliam JorgensenMore by William Jorgensenhttp://orcid.org/0000-0002-3993-9520, Gunda I. GeorgGunda I. GeorgMore by Gunda I. Georghttp://orcid.org/0000-0002-8900-9460, Shaomeng WangShaomeng WangMore by Shaomeng Wanghttp://orcid.org/0000-0002-8782-6950, Philip ProteauPhilip ProteauMore by Philip Proteauhttp://orcid.org/0000-0001-7791-8854, John R. Yates IIIJohn R. Yates, IIIMore by John R. Yates, IIIhttp://orcid.org/0000-0001-5267-1672, Peter StangPeter StangMore by Peter Stanghttp://orcid.org/0000-0002-2307-0576, Gilbert C. WalkerGilbert C. WalkerMore by Gilbert C. Walkerhttp://orcid.org/0000-0002-5248-5498, Marc HillmyerMarc HillmyerMore by Marc Hillmyerhttp://orcid.org/0000-0001-8255-3853, Lynne S. TaylorLynne S. TaylorMore by Lynne S. Taylorhttp://orcid.org/0000-0002-4568-6021, Teri W. OdomTeri W. OdomMore by Teri W. Odomhttp://orcid.org/0000-0002-8490-292X, Erick CarreiraErick CarreiraMore by Erick Carreirahttp://orcid.org/0000-0003-1472-490X, Kai RossenKai RossenMore by Kai Rossenhttp://orcid.org/0000-0002-3857-0004, Paul ChirikPaul ChirikMore by Paul Chirikhttp://orcid.org/0000-0001-8473-2898, Scott J. MillerScott J. MillerMore by Scott J. Millerhttp://orcid.org/0000-0001-7817-1318, Anne McCoyAnne McCoyMore by Anne McCoyhttp://orcid.org/0000-0001-6851-6634, Joan-Emma SheaJoan-Emma SheaMore by Joan-Emma Sheahttp://orcid.org/0000-0002-9801-9273, Martin ZanniMartin ZanniMore by Martin Zannihttp://orcid.org/0000-0001-7191-9768, Catherine MurphyCatherine MurphyMore by Catherine Murphyhttp://orcid.org/0000-0001-7066-5575, Gregory ScholesGregory ScholesMore by Gregory Scholeshttp://orcid.org/0000-0003-3336-7960, and Joseph A. LooJoseph A. LooMore by Joseph A. Loohttp://orcid.org/0000-0001-9989-1437Cite this: J. Phys. Chem. C 2020, 124, 18, 9629–9630Publication Date (Web):April 23, 2020Publication History Published online23 April 2020Published inissue 7 May 2020https://pubs.acs.org/doi/10.1021/acs.jpcc.0c03496https://doi.org/10.1021/acs.jpcc.0c03496editorialACS PublicationsCopyright © 2020 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views495Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (2 MB) Get e-Alertsclose Get e-Alerts

Calculation of the absolute free energy of binding (ΔGbind) for a complex in solution is challenging owing to the need for adequate configurational sampling and an accurate energetic description, typically with a force field (FF). In this study, Monte Carlo (MC) simulations with improved side-chain and backbone sampling are used to assess ΔGbind for the complex of a druglike inhibitor (MIF180) with the protein macrophage migration inhibitory factor (MIF) using free energy perturbation (FEP) calculations. For comparison, molecular dynamics (MD) simulations were employed as an alternative sampling method for the same system. With the OPLS-AA/M FF and CM5 atomic charges for the inhibitor, the ΔGbind results from the MC/FEP and MD/FEP simulations, −8.80 ± 0.74 and −8.46 ± 0.85 kcal/mol, agree well with each other and with the experimental value of −8.98 ± 0.28 kcal/mol. The convergence of the results and analysis of the trajectories indicate that sufficient sampling was achieved for both approaches. Repeating the MD/FEP calculations using current versions of the CHARMM and AMBER FFs led to a 6 kcal/mol range of computed ΔGbind. These results show that calculation of accurate ΔGbind for large ligands is both feasible and numerically equivalent, within error limits, using either methodology.

Protozoans of the genus Cryptosporidium are the causative agent of the gastrointestinal disease, cryptosporidiosis, which can be fatal in immunocompromised individuals. Cryptosporidium hominis (C. hominis) bifunctional thymidylate synthase-dihydrofolate reductase (TS-DHFR) is an essential enzyme in the folate biosynthesis pathway and a molecular target for inhibitor design. Previous studies have demonstrated the importance of the ChTS-DHFR linker region “crossover helix” to the enzymatic activity and stability of the ChDHFR domain. We conducted a virtual screen of a novel non-active site pocket located at the interface of the ChDHFR domain and crossover helix. From this screen we have identified and characterized a noncompetitive inhibitor, compound 15, a substituted diphenyl thiourea. Through subsequent structure activity relationship studies, we have identified a time-dependent inhibitor lead, compound 15D17, a thiol-substituted 2-hydroxy-N-phenylbenzamide, which is selective for ChTS-DHFR, and whose effects appear to be mediated by covalent bond formation with a non-catalytic cysteine residue adjacent to the non-active site pocket.

The OPLS all-atom (AA) force field for organic and biomolecular systems has been expanded to include carbohydrates. Starting with reported nonbonded parameters of alcohols, ethers, and diols, torsional parameters were fit to reproduce results from ab initio calculations on the hexopyranoses, α,β-d-glucopyranose, α,β-d-mannopyranose, α,β-d-galactopyranose, methyl α,β-d-glucopyranoside, and methyl α,β-d-mannopyranoside. In all, geometry optimizations were carried out for 144 conformers at the restricted Hartree–Fock (RHF)/6–31G* level. For the conformers with a relative energy within 3 kcal/mol of the global minima, the effects of electron correlation and basis-set extension were considered by performing single-point calculations with density functional theory at the B3LYP/6–311+G** level. The torsional parameters for the OPLS-AA force field were parameterized to reproduce the energies and structures of these 44 conformers. The resultant force field reproduces the ab initio calculated energies with an average unsigned error of 0.41 kcal/mol. The α/β ratios as well as the relative energies between the isomeric hexopyranoses are in good accord with the ab initio results. The predictive abilities of the force field were also tested against RHF/6–31G* results for d-allopyranose with excellent success; a surprising discovery is that the lowest energy conformer of d-allopyranose is a β anomer. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1955–1970, 1997

Virtual screening of the Maybridge library of ca. 70 000 compounds was performed using a similarity filter, docking, and molecular mechanics−generalized Born/surface area postprocessing to seek potential non-nucleoside inhibitors of human immunodeficiency virus-1 (HIV-1) reverse transcriptase (NNRTIs). Although known NNRTIs were retrieved well, purchase and assaying of representative, top-scoring compounds from the library failed to yield any active anti-HIV agents. However, the highest-ranked library compound, oxadiazole 1, was pursued as a potential "near-miss" with the BOMB program to seek constructive modifications. Subsequent synthesis and assaying of several polychloro-analogs did yield anti-HIV agents with EC50 values as low as 310 nM. The study demonstrates that it is possible to learn from a formally unsuccessful virtual-screening exercise and, with the aid of computational analyses, to efficiently evolve a false positive into a true active.

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTConfronting Racism in Chemistry JournalsCynthia J. BurrowsCynthia J. BurrowsMore by Cynthia J. Burrowshttp://orcid.org/0000-0001-7253-8529, Jiaxing HuangJiaxing HuangMore by Jiaxing Huanghttp://orcid.org/0000-0001-9176-8901, Shu WangShu WangMore by Shu Wanghttp://orcid.org/0000-0001-8781-2535, Hyun Jae KimHyun Jae KimMore by Hyun Jae Kimhttp://orcid.org/0000-0002-6879-9256, Gerald J. MeyerGerald J. MeyerMore by Gerald J. Meyerhttp://orcid.org/0000-0002-4227-6393, Kirk SchanzeKirk SchanzeMore by Kirk Schanzehttp://orcid.org/0000-0003-3342-4080, T. Randall LeeT. Randall LeeMore by T. Randall Leehttp://orcid.org/0000-0001-9584-8861, Jodie L. LutkenhausJodie L. LutkenhausMore by Jodie L. Lutkenhaushttp://orcid.org/0000-0002-2613-6016, David KaplanDavid KaplanMore by David Kaplanhttp://orcid.org/0000-0002-9245-7774, Christopher JonesChristopher JonesMore by Christopher Joneshttp://orcid.org/0000-0003-3255-5791, Carolyn BertozziCarolyn BertozziMore by Carolyn Bertozzihttp://orcid.org/0000-0003-4482-2754, Laura KiesslingLaura KiesslingMore by Laura Kiesslinghttp://orcid.org/0000-0001-6829-1500, Mary Beth MulcahyMary Beth MulcahyMore by Mary Beth Mulcahyhttp://orcid.org/0000-0002-3060-9189, Craig W. LindsleyCraig W. LindsleyMore by Craig W. Lindsleyhttp://orcid.org/0000-0003-0168-1445, M. G. FinnM. G. FinnMore by M. G. Finnhttp://orcid.org/0000-0001-8247-3108, Joel D. BlumJoel D. BlumMore by Joel D. Blumhttp://orcid.org/0000-0001-5389-8633, Prashant KamatPrashant KamatMore by Prashant Kamathttp://orcid.org/0000-0002-2465-6819, Wonyong ChoiWonyong ChoiMore by Wonyong Choihttp://orcid.org/0000-0003-1801-9386, Shane SnyderShane SnyderMore by Shane Snyderhttp://orcid.org/0000-0003-2709-9840, Courtney C. AldrichCourtney C. AldrichMore by Courtney C. Aldrichhttp://orcid.org/0000-0001-9261-594X, Stuart RowanStuart RowanMore by Stuart Rowanhttp://orcid.org/0000-0001-8176-0594, Bin LiuBin LiuMore by Bin Liuhttp://orcid.org/0000-0002-0956-2777, Dennis LiottaDennis LiottaMore by Dennis Liottahttp://orcid.org/0000-0002-7736-7113, Paul S. WeissPaul S. WeissMore by Paul S. Weisshttp://orcid.org/0000-0001-5527-6248, Deqing ZhangDeqing ZhangMore by Deqing Zhanghttp://orcid.org/0000-0002-5709-6088, Krishna N. GaneshKrishna N. GaneshMore by Krishna N. Ganeshhttp://orcid.org/0000-0003-2292-643X, Harry A. AtwaterHarry A. AtwaterMore by Harry A. Atwaterhttp://orcid.org/0000-0001-9435-0201, J. Justin GoodingJ. Justin GoodingMore by J. Justin Goodinghttp://orcid.org/0000-0002-5398-0597, David T. AllenDavid T. AllenMore by David T. Allenhttp://orcid.org/0000-0001-6646-8755, Christopher A. VoigtChristopher A. VoigtMore by Christopher A. Voigthttp://orcid.org/0000-0003-0844-4776, Jonathan SweedlerJonathan SweedlerMore by Jonathan Sweedlerhttp://orcid.org/0000-0003-3107-9922, Alanna SchepartzAlanna SchepartzMore by Alanna Schepartzhttp://orcid.org/0000-0003-2127-3932, Vincent RotelloVincent RotelloMore by Vincent Rotellohttp://orcid.org/0000-0002-5184-5439, Sébastien LecommandouxSébastien LecommandouxMore by Sébastien Lecommandouxhttp://orcid.org/0000-0003-0465-8603, Shana J. SturlaShana J. SturlaMore by Shana J. Sturlahttp://orcid.org/0000-0001-6808-5950, Sharon Hammes-SchifferSharon Hammes-SchifferMore by Sharon Hammes-Schifferhttp://orcid.org/0000-0002-3782-6995, Jillian BuriakJillian BuriakMore by Jillian Buriakhttp://orcid.org/0000-0002-9567-4328, Jonathan W. SteedJonathan W. SteedMore by Jonathan W. Steedhttp://orcid.org/0000-0002-7466-7794, Hongwei WuHongwei WuMore by Hongwei Wuhttp://orcid.org/0000-0002-2816-749X, Julie ZimmermanJulie ZimmermanMore by Julie Zimmermanhttp://orcid.org/0000-0002-5392-312X, Bryan BrooksBryan BrooksMore by Bryan Brookshttp://orcid.org/0000-0002-6277-9852, Phillip SavagePhillip SavageMore by Phillip Savagehttp://orcid.org/0000-0002-7902-3744, William TolmanWilliam TolmanMore by William Tolmanhttp://orcid.org/0000-0002-2243-6409, Thomas F. HofmannThomas F. HofmannMore by Thomas F. Hofmannhttp://orcid.org/0000-0003-4057-7165, Joan F. BrenneckeJoan F. BrenneckeMore by Joan F. Brenneckehttp://orcid.org/0000-0002-7935-2134, Thomas A. HolmeThomas A. HolmeMore by Thomas A. Holmehttp://orcid.org/0000-0003-0590-5848, Kenneth M. Merz Jr.Kenneth M. Merz, Jr.More by Kenneth M. Merz, Jr.http://orcid.org/0000-0001-9139-5893, Gustavo ScuseriaGustavo ScuseriaMore by Gustavo Scuseriahttp://orcid.org/0000-0002-4635-8126, William JorgensenWilliam JorgensenMore by William Jorgensenhttp://orcid.org/0000-0002-3993-9520, Gunda I. GeorgGunda I. GeorgMore by Gunda I. Georghttp://orcid.org/0000-0002-8900-9460, Shaomeng WangShaomeng WangMore by Shaomeng Wanghttp://orcid.org/0000-0002-8782-6950, Philip ProteauPhilip ProteauMore by Philip Proteauhttp://orcid.org/0000-0001-7791-8854, John R. Yates IIIJohn R. Yates, IIIMore by John R. Yates, IIIhttp://orcid.org/0000-0001-5267-1672, Peter StangPeter StangMore by Peter Stanghttp://orcid.org/0000-0002-2307-0576, Gilbert C. WalkerGilbert C. WalkerMore by Gilbert C. Walkerhttp://orcid.org/0000-0002-5248-5498, Marc HillmyerMarc HillmyerMore by Marc Hillmyerhttp://orcid.org/0000-0001-8255-3853, Lynne S. TaylorLynne S. TaylorMore by Lynne S. Taylorhttp://orcid.org/0000-0002-4568-6021, Teri W. OdomTeri W. OdomMore by Teri W. Odomhttp://orcid.org/0000-0002-8490-292X, Erick CarreiraErick CarreiraMore by Erick Carreirahttp://orcid.org/0000-0003-1472-490X, Kai RossenKai RossenMore by Kai Rossenhttp://orcid.org/0000-0002-3857-0004, Paul ChirikPaul ChirikMore by Paul Chirikhttp://orcid.org/0000-0001-8473-2898, Scott J. MillerScott J. MillerMore by Scott J. Millerhttp://orcid.org/0000-0001-7817-1318, Joan-Emma SheaJoan-Emma SheaMore by Joan-Emma Sheahttp://orcid.org/0000-0002-9801-9273, Anne McCoyAnne McCoyMore by Anne McCoyhttp://orcid.org/0000-0001-6851-6634, Martin ZanniMartin ZanniMore by Martin Zannihttp://orcid.org/0000-0001-7191-9768, Gregory HartlandGregory HartlandMore by Gregory Hartlandhttp://orcid.org/0000-0002-8650-6891, Gregory ScholesGregory ScholesMore by Gregory Scholeshttp://orcid.org/0000-0003-3336-7960, Joseph A. LooJoseph A. LooMore by Joseph A. Loohttp://orcid.org/0000-0001-9989-1437, James MilneJames MilneMore by James Milnehttp://orcid.org/0000-0002-2119-2377, Sarah B. TegenSarah B. TegenMore by Sarah B. Tegenhttp://orcid.org/0000-0001-8618-2666, Daniel T. KulpDaniel T. KulpMore by Daniel T. Kulphttp://orcid.org/0000-0003-1147-2196, and Julia LaskinJulia LaskinMore by Julia Laskinhttp://orcid.org/0000-0002-4533-9644Cite this: Org. Process Res. Dev. 2020, 24, 7, 1215–1217Publication Date (Web):June 19, 2020Publication History Published online19 June 2020Published inissue 17 July 2020https://pubs.acs.org/doi/10.1021/acs.oprd.0c00287https://doi.org/10.1021/acs.oprd.0c00287editorialACS PublicationsCopyright © 2020 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views1610Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (2 MB) Get e-AlertscloseSUBJECTS:Computational chemistry,Interfaces,Materials,Mathematical methods Get e-Alerts

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTConfronting Racism in Chemistry JournalsCynthia J. BurrowsCynthia J. BurrowsMore by Cynthia J. Burrowshttp://orcid.org/0000-0001-7253-8529, Jiaxing HuangJiaxing HuangMore by Jiaxing Huanghttp://orcid.org/0000-0001-9176-8901, Shu WangShu WangMore by Shu Wanghttp://orcid.org/0000-0001-8781-2535, Hyun Jae KimHyun Jae KimMore by Hyun Jae Kimhttp://orcid.org/0000-0002-6879-9256, Gerald J. MeyerGerald J. MeyerMore by Gerald J. Meyerhttp://orcid.org/0000-0002-4227-6393, Kirk SchanzeKirk SchanzeMore by Kirk Schanzehttp://orcid.org/0000-0003-3342-4080, T. Randall LeeT. Randall LeeMore by T. Randall Leehttp://orcid.org/0000-0001-9584-8861, Jodie L. LutkenhausJodie L. LutkenhausMore by Jodie L. Lutkenhaushttp://orcid.org/0000-0002-2613-6016, David KaplanDavid KaplanMore by David Kaplanhttp://orcid.org/0000-0002-9245-7774, Christopher JonesChristopher JonesMore by Christopher Joneshttp://orcid.org/0000-0003-3255-5791, Carolyn BertozziCarolyn BertozziMore by Carolyn Bertozzihttp://orcid.org/0000-0003-4482-2754, Laura KiesslingLaura KiesslingMore by Laura Kiesslinghttp://orcid.org/0000-0001-6829-1500, Mary Beth MulcahyMary Beth MulcahyMore by Mary Beth Mulcahyhttp://orcid.org/0000-0002-3060-9189, Craig W. LindsleyCraig W. LindsleyMore by Craig W. Lindsleyhttp://orcid.org/0000-0003-0168-1445, M. G. FinnM. G. FinnMore by M. G. Finnhttp://orcid.org/0000-0001-8247-3108, Joel D. BlumJoel D. BlumMore by Joel D. 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TegenMore by Sarah B. Tegenhttp://orcid.org/0000-0001-8618-2666, Daniel T. KulpDaniel T. KulpMore by Daniel T. Kulphttp://orcid.org/0000-0003-1147-2196, and Julia LaskinJulia LaskinMore by Julia Laskinhttp://orcid.org/0000-0002-4533-9644Cite this: Anal. Chem. 2020, 92, 13, 8625–8627Publication Date (Web):June 19, 2020Publication History Published online19 June 2020Published inissue 7 July 2020https://pubs.acs.org/doi/10.1021/acs.analchem.0c02570https://doi.org/10.1021/acs.analchem.0c02570editorialACS PublicationsCopyright © 2020 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views2084Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. 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