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Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation schemes show promise for use in flexible force fields but are limited in size by the underlying quantum mechanical calculation of the electron density. Here, we implement the density derived electrostatic and chemical charges method in the linear-scaling density functional theory code ONETEP. Our implementation allows the straightforward derivation of partial atomic charges for systems comprising thousands of atoms, including entire proteins. We demonstrate that the derived charges are chemically intuitive, reproduce ab initio electrostatic potentials of proteins and are transferable between closely related systems. Simulated NMR data derived from molecular dynamics of three proteins using force fields based on the ONETEP charges are in good agreement with experiment.

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ADVERTISEMENT RETURN TO ISSUEEditor's PageNEXTUpdate 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. 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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: Organometallics 2020, 39, 10, 1665–1666Publication Date (Web):April 23, 2020Publication History Published online23 April 2020Published inissue 26 May 2020https://pubs.acs.org/doi/10.1021/acs.organomet.0c00266https://doi.org/10.1021/acs.organomet.0c00266editorialACS 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 Views753Altmetric-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. 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Halogen bonds, the formally noncovalent interactions where the halogen acts as a Lewis acid, have brought several controversies to the theoretical world regarding its nature and components, e.g., charge transfer ( CT ), electrostatics, dispersion, and polarization. The debate on whether all characteristics are accounted for by electrostatics is examined, highlighting the importance of the CT and repulsive interactions. A number of strongly halogen‐bonded complexes are as covalent as metal–ligand coordination bonds. Different levels of computational methods are reviewed with the objective of finding the best accuracy/cost ratios. The unusual electronic anisotropy of the halogen donor and its interaction with a Lewis base demand specific calculation schemes. From the wave‐function theory methods, only the ones with empirical corrections (spin‐component‐scaled MP2 or CCSD , and MP2 .5) are suitable when CCSD (T) is unattainable. Density functional theory functionals with a high amount of exact exchange are fast and reliable methods for halogen bonds, but double hybrids are more robust if other types of interactions are involved. Molecular mechanics methods can be useful, but only when specific corrections are added to compensate for the inability of such methods to describe CT . The most common method introduces a virtual site with a partial positive charge to account for the quantum chemical effect of the halogen bond. This methodology has been successfully applied to study protein–ligand interactions for drug design. WIREs Comput Mol Sci 2014, 4:523–540. doi: 10.1002/wcms.1189 This article is categorized under: Structure and Mechanism > Molecular Structures Structure and Mechanism > Computational Biochemistry and Biophysics Theoretical and Physical Chemistry > Thermochemistry

ADVERTISEMENT RETURN TO ISSUEPREVEditorialNEXTConfronting 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. 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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: ACS Earth Space Chem. 2020, 4, 7, 961–963Publication Date (Web):June 19, 2020Publication History Received16 June 2020Published online19 June 2020Published inissue 16 July 2020https://pubs.acs.org/doi/10.1021/acsearthspacechem.0c00158https://doi.org/10.1021/acsearthspacechem.0c00158editorialACS 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 Views466Altmetric-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 ISSUEPREVArticleNEXTSolvent Effects on the Ring Opening of Cyclopropanones to Oxyallyls: A Combined ab Initio and Monte Carlo StudyDongchul Lim, David A. Hrovat, Weston Thatcher Borden, and William L. JorgensenCite this: J. Am. Chem. Soc. 1994, 116, 8, 3494–3499Publication Date (Print):April 1, 1994Publication History Published online1 May 2002Published inissue 1 April 1994https://pubs.acs.org/doi/10.1021/ja00087a040https://doi.org/10.1021/ja00087a040research-articleACS PublicationsRequest reuse permissionsArticle Views230Altmetric-Citations57LEARN 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 Other access optionsGet e-Alertsclose Get e-Alerts

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTElectronic origins and consequences of pyramidalization of asymmetric alkenes in ground and triplet excited statesK. N. Houk, Nelson G. Rondan, Frank K. Brown, William L. Jorgensen, Jeffry D. Madura, and David C. SpellmeyerCite this: J. Am. Chem. Soc. 1983, 105, 19, 5980–5988Publication Date (Print):September 1, 1983Publication History Published online1 May 2002Published inissue 1 September 1983https://pubs.acs.org/doi/10.1021/ja00357a004https://doi.org/10.1021/ja00357a004research-articleACS PublicationsRequest reuse permissionsArticle Views374Altmetric-Citations81LEARN 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 Other access optionsGet e-Alertsclose Get e-Alerts