Publications

Letter from the Editor—January 2011

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTLetter from the Editor—January 2011William L. JorgensenCite this: J. Chem. Inf. Model. 2011, 51, 2, 195Publication Date (Web):February 28, 2011Publication History Published online28 February 2011Published inissue 28 February 2011https://pubs.acs.org/doi/10.1021/ci200046rhttps://doi.org/10.1021/ci200046reditorialACS PublicationsCopyright © 2011 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 Views990Altmetric-Citations1LEARN 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 (611 KB) Get e-AlertscloseSUBJECTS:Ab initio calculations Get e-Alerts

Confronting Racism in Chemistry Journals

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. Lett. 2020, 22, 13, 4919–4921Publication Date (Web):June 19, 2020Publication History Received16 June 2020Published online19 June 2020Published inissue 2 July 2020https://pubs.acs.org/doi/10.1021/acs.orglett.0c02005https://doi.org/10.1021/acs.orglett.0c02005editorialACS 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 Views2974Altmetric-Citations4LEARN 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

Small molecular modulation of macrophage migration inhibitory factor in the hyperoxia-induced mouse model of bronchopulmonary dysplasia

Background The role and mechanism of action of MIF in bronchopulmonary dysplasia (BPD) are not known. We hypothesized that increased MIF signaling would ameliorate the pulmonary phenotype of BPD in the mouse lung. Methods We studied newborn wild type (WT), MIF knockout (MIFKO), and lung MIF transgenic (MIFTG) mice in room air and a BPD model, and examined the effects of administering a small molecule MIF agonist and antagonist. Lung morphometry was performed and mRNA and protein expression of vascular mediators were analyzed. Results The pulmonary phenotype of MIFKO and MIFTG mice lungs in room air (RA) and BPD model were comparable to the WT-BPD mice at postnatal (PN) day 14. Vascular endothelial growth factor (VEGF)-A, -R1 and Angiopoietin (Ang)1 mRNA were decreased, and Ang2 increased in the WT-BPD, MIFKO-RA, MIFKO-BPD, MIFTG-RA and MIFTG-BPD mice lungs, compared to appropriate controls. The protein expression of Ang1 in the MIFKO-RA was similar to WT-RA, but decreased in MIFTG-RA, and decreased in all the BPD groups. Ang2 was increased in MIFKO-RA, MIFTG-RA and in all 3 BPD groups. Tie2 was increased in WT-BPD compared to WT-RA, but decreased in MIFKO- and MIFTG- RA and BPD groups. VEGFR1 was uniformly decreased in MIFKO-RA, MIFTG-RA and in all 3 BPD groups. VEGF-A had a similar expression across all RA and BPD groups. There was partial recovery of the pulmonary phenotype in the WT-BPD model treated with the MIF agonist, and in the MIFTG mice treated with the MIF antagonist. Conclusions These data point to the careful regulatory balance exerted by MIF in the developing lung and response to hyperoxia and support the potential therapeutic value of small molecule MIF modulation in BPD.

Confronting Racism in Chemistry Journals

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: Cryst. Growth Des. 2020, 20, 7, 4201–4203Publication Date (Web):June 19, 2020Publication History Published online19 June 2020Published inissue 1 July 2020https://pubs.acs.org/doi/10.1021/acs.cgd.0c00826https://doi.org/10.1021/acs.cgd.0c00826editorialACS 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 Views634Altmetric-Citations1LEARN 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

Update to Our Reader, Reviewer, and Author Communities—April 2020

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. 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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. Agric. Food Chem. 2020, 68, 18, 5019–5020Publication Date (Web):April 23, 2020Publication History Published online23 April 2020Published inissue 6 May 2020https://pubs.acs.org/doi/10.1021/acs.jafc.0c02498https://doi.org/10.1021/acs.jafc.0c02498editorialACS 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 Views1019Altmetric-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

Illustrating Concepts in Physical Organic Chemistry with 3D Printed Orbitals

Orbital theory provides a powerful tool for rationalizing and understanding many phenomena in chemistry. In most introductory chemistry courses, students are introduced to atomic and molecular orbitals in the form of two-dimensional drawings. In this work, we describe a general method for producing 3D printing files of orbital models that can be employed with most popular software packages for performing electronic structure calculations and molecular visualization. Methods for producing both solid and mesh orbitals are provided, including pointers for producing a model that is both informative and structurally sound. Finally, numerous examples of various systems of interest in physical organic chemistry are provided in the .stl format for 3D printing, as well as a fully illustrated tutorial for the process.

CCDC 931737: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Computer-assisted mechanistic evaluation of organic reactions. 12. pKa predictions for organic compounds in Me2SO

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComputer-assisted mechanistic evaluation of organic reactions. 12. pKa predictions for organic compounds in Me2SOAlan J. Gushurst and William L. JorgensenCite this: J. Org. Chem. 1986, 51, 18, 3513–3522Publication Date (Print):September 1, 1986Publication History Published online1 May 2002Published inissue 1 September 1986https://doi.org/10.1021/jo00368a023RIGHTS & PERMISSIONSArticle Views268Altmetric-Citations22LEARN 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 InReddit PDF (1 MB) Get e-Alerts Get e-Alerts

The organic chemist's book of orbitals / William L. Jorgensen, Lionel Salem

No abstract is provided for this article.

In Silico Improvement of β³-Peptide Inhibitors of p53•hDM2 and p53•hDMX

There is great interest in molecules capable of inhibiting the interactions between p53 and its negative regulators hDM2 and hDMX, as these molecules have validated potential against cancers in which one or both oncoproteins are overexpressed. We reported previously that appropriately substituted β3-peptides inhibit these interactions and, more recently, that minimally cationic β3-peptides are sufficiently cell permeable to upregulate p53-dependent genes in live cells. These observations, coupled with the known stability of β-peptides in a cellular environment, and the recently reported structures of hDM2 and hDMX, motivated us to exploit computational modeling to identify β-peptides with improved potency and/or selectivity. This exercise successfully identified a new β3-peptide, β53-16, that possesses the highly desirable attribute of high affinity for both hDM2 and hDMX and identifies the 3,4-dichlorophenyl moiety as a novel determinant of hDMX affinity.

Structure and basicity of silyl ethers: a crystallographic and ab initio inquiry into the nature of silicon-oxygen interactions

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructure and basicity of silyl ethers: a crystallographic and ab initio inquiry into the nature of silicon-oxygen interactionsSoroosh Shambayati, Stuart L. Schreiber, James F. Blake, Scott G. Wierschke, and William L. JorgensenCite this: J. Am. Chem. Soc. 1990, 112, 2, 697–703Publication Date (Print):January 1, 1990Publication History Published online1 May 2002Published inissue 1 January 1990https://doi.org/10.1021/ja00158a031RIGHTS & PERMISSIONSArticle Views915Altmetric-Citations165LEARN 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 InReddit PDF (4 MB) Get e-Alertsclose Get e-Alerts

Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors

Monte Carlo free energy perturbation (MC/FEP) calculations have been applied to compute the relative binding affinities of 17 congeneric pyridazo-pyrimidinone inhibitors of the protein p38α MAP kinase. Overall correlation with experiment was found to be modest when the complexes were hydrated using a traditional procedure with a stored solvent box. Significant improvements in accuracy were obtained when the MC/FEP calculations were repeated using initial solvent distributions optimized by the water placement algorithm JAWS. The results underscore the importance of accurate placement of water molecules in a ligand binding site for the reliable prediction of relative free energies of binding.

Free energies of solvation in chloroform and water from a linear response approach

Monte Carlo statistical mechanics simulations were used to compute absolute free energies of solvation in chloroform for 16 organic molecules. The intermolecular interactions were described by classical potential functions consisting of Coulomb and Lennard–Jones interactions. The partial charges for the solutes were derived from fitting to the electrostatic potential surfaces of ab initio 6–31G* wavefunctions. First, free energy perturbation (FEP) calculations yielded relative free energies of solvation. These were converted to absolute quantities through perturbations to the reference molecule, methane, which was annihilated. The average error in the FEP-computed free energies of solvation is 0·8 kcal mol−1. Then, a linear response equation, which contains terms proportional to the Lennard–Jones (van der Waals) and Coulombic components of the solute–solvent energy and to the solvent-accessible surface area of the solute, was optimized and reproduced both the FEP-calculated and experimental free energies of solvation with average errors of ca 0·5 kcal mol−1. In addition, an existing solute dataset for water, which had previously been fitted to the same equation, was expanded from 16 to 35 molecules. The fit of the Monte Carlo results for this set of molecules in TIP4P water to the experimental free energies of hydration yielded an average error of 0·8 kcal mol−1. Combination of the predictions of free energies of solvation in water and chloroform yields partition coefficients, log P, with an average error of 0·3–0·4 log unit. © 1997 John Wiley & Sons, Ltd.

Basic Data Concerning the Orbital Drawings in Chapter III

No abstract is provided for this article.

Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF)

The cytokine MIF is involved in inflammation and cell proliferation via pathways initiated by its binding to the transmembrane receptor CD74. MIF also exhibits keto–enol tautomerase activity, believed to be vestigial in mammals. Starting from a 1μM hit from virtual screening, substituted benzoxazol-2-ones have been discovered as antagonists with IC50 values as low as 7.5nM in a tautomerase assay and 80nM in a MIF–CD74 binding assay. Additional studies for one of the potent inhibitors demonstrated that it is not a covalent inhibitor of MIF and that it attenuates MIF-dependent ERK1/2 phosphorylation in human synovial fibroblasts.

Mechanistic basis for a novel dual-function Gag-Pol dimerizer potentiating CARD8 inflammasome activation and clearance of HIV-infected cells

Thorpe−Ingold Acceleration of Oxirane Formation Is Mostly a Solvent Effect

The Thorpe−Ingold hypothesis for the gem-dimethyl effect in the cyclization reactions of 2-chloroethoxide derivatives has been investigated computationally in the gas phase and in aqueous solution. Ab initio MP2/6-311+G(d,p) and CBS-Q calculations reveal little intrinsic difference in reactivity with increasing α-methylation for the series of reactants 1−3. However, inclusion of continuum hydration or of explicit hydration through mixed quantum and statistical mechanics (MC/FEP) simulations does reproduce the substantial, experimentally observed rate increases with increasing α-methylation. Analysis of the MC/FEP results provides clear evidence that the rate increases stem primarily from increased steric hindrance to hydration of the nucleophilic oxygen atom with increasing α-methylation. Thus, the gem-dimethyl acceleration of oxirane formation for 1−3 is found to be predominantly a solvent effect.

ChemInform Abstract: Synthesis and Investigations of Enetetraynes.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.