Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions DOI Creative Commons
Fahmi Himo

Journal of the American Chemical Society, Journal Year: 2017, Volume and Issue: 139(20), P. 6780 - 6786

Published: May 11, 2017

The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, large number of highly diverse systems have been studied and great wealth mechanistic insight has developed using this technique. This Perspective reviews current status methodology. latest technical developments are highlighted, challenges discussed. Some recent applications presented to illustrate capabilities progress approach, likely future directions outlined.

Language: Английский

Proton-Coupled Electron Transfer DOI

David R. Weinberg,

Christopher J. Gagliardi,

Jonathan F. Hull

et al.

Chemical Reviews, Journal Year: 2012, Volume and Issue: 112(7), P. 4016 - 4093

Published: June 18, 2012

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTProton-Coupled Electron TransferDavid R. Weinberg†§, Christopher J. Gagliardi†, Jonathan F. Hull†, Christine Fecenko Murphy‡, Caleb A. Kent†, Brittany C. Westlake∥, Amit Paul†, Daniel H. Ess†, Dewey Granville McCafferty*‡, and Thomas Meyer*†View Author Information† Department of Chemistry, University North Carolina at Chapel Hill, 27599-3290, United States‡ B219 Levine Science Research Center, Box 90354, Duke University, Durham, 27708-0354, States§ Physical Environmental Sciences, Colorado Mesa 1100 Avenue, Grand Junction, 81501-3122, States∥ The American Chemical Society, 1155 Sixteenth Street NW, Washington, District Columbia 20036, States*E-mail: [email protected]Cite this: Chem. Rev. 2012, 112, 7, 4016–4093Publication Date (Web):June 18, 2012Publication History Received19 May 2011Published online18 June 2012Published inissue 11 July 2012https://pubs.acs.org/doi/10.1021/cr200177jhttps://doi.org/10.1021/cr200177jreview-articleACS PublicationsCopyright © 2012 SocietyRequest reuse permissionsArticle Views44915Altmetric-Citations1339LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since November 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page altmetric.com with additional details score social media presence for given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Charge transfer,Oxidation,Proton coupled electron transfer,Reaction mechanisms,Redox reactions Get e-Alerts

Language: Английский

Citations

2275

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications DOI
Jeffrey J. Warren, Tristan A. Tronic, James M. Mayer

et al.

Chemical Reviews, Journal Year: 2010, Volume and Issue: 110(12), P. 6961 - 7001

Published: Oct. 6, 2010

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTADDITION / CORRECTIONThis article has been corrected. View the notice.Thermochemistry of Proton-Coupled Electron Transfer Reagents and its ImplicationsJeffrey J. Warren, Tristan A. Tronic, James M. Mayer*View Author Information Department Chemistry, University Washington, Box 351700, Seattle, Washington 98195-1700* To whom correspondence should be addressed. E-mail: [email protected]Cite this: Chem. Rev. 2010, 110, 12, 6961–7001Publication Date (Web):October 6, 2010Publication History Received8 March 2010Published online6 October inissue 8 December 2010https://pubs.acs.org/doi/10.1021/cr100085khttps://doi.org/10.1021/cr100085kreview-articleACS PublicationsCopyright © 2010 American Chemical SocietyRequest reuse permissionsArticle Views37256Altmetric-Citations1351LEARN ABOUT THESE METRICSArticle Views are COUNTER-compliant sum full text downloads since November 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence for given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Bond cleavage,Bond dissociation free energy,Charge transfer,Proton coupled electron transfer,Redox reactions Get e-Alerts

Language: Английский

Citations

1551

Metalloproteins Containing Cytochrome, Iron–Sulfur, or Copper Redox Centers DOI Creative Commons
Jing Liu,

Saumen Chakraborty,

Parisa Hosseinzadeh

et al.

Chemical Reviews, Journal Year: 2014, Volume and Issue: 114(8), P. 4366 - 4469

Published: April 23, 2014

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTMetalloproteins Containing Cytochrome, Iron–Sulfur, or Copper Redox CentersJing Liu†, Saumen Chakraborty†, Parisa Hosseinzadeh‡, Yang Yu§, Shiliang Tian†, Igor Petrik†, Ambika Bhagi†, and Yi Lu*†‡§View Author Information† ‡ § †Department of Chemistry, ‡Department Biochemistry, §Center for Biophysics Computational Biology, University Illinois at Urbana-Champaign, Urbana, 61801, United States*E-mail: [email protected]. Phone: 217-333-2619. Fax: 217-244-3186.Cite this: Chem. Rev. 2014, 114, 8, 4366–4469Publication Date (Web):April 23, 2014Publication History Received2 September 2013Published online23 April 2014Published inissue 23 2014https://doi.org/10.1021/cr400479bCopyright © 2014 American Chemical SocietyRIGHTS & PERMISSIONSACS AuthorChoiceArticle Views24073Altmetric-Citations493LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since November 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page altmetric.com with additional details score social media presence given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InReddit (48 MB) Get e-AlertsSUBJECTS:Bioinorganic chemistry,Cluster chemistry,Copper,Peptides proteins,Redox reactions e-Alerts

Language: Английский

Citations

780

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis DOI
Marc T. M. Koper

Chemical Science, Journal Year: 2013, Volume and Issue: 4(7), P. 2710 - 2710

Published: Jan. 1, 2013

This perspective article outlines a simple but general theoretical analysis for multiple proton–electron transfer reactions, based on the microscopic theory of proton-coupled electron recent developments in thermodynamic multi-step and experimental realization that many reactions feature decoupled steps their mechanism. It is shown decoupling proton leads to strong pH dependence overall catalytic reaction, implying an optimal high turnover, associated catalyst at pH. When more than one intermediate involved, scaling relationships between intermediates may dictate limit extent reversibility be achievable reaction. The discussed relation results number redox are importance sustainable energy conversion, primarily focusing dependence.

Language: Английский

Citations

743

Theory of Coupled Electron and Proton Transfer Reactions DOI
Sharon Hammes‐Schiffer, Alexei A. Stuchebrukhov

Chemical Reviews, Journal Year: 2010, Volume and Issue: 110(12), P. 6939 - 6960

Published: Nov. 4, 2010

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTTheory of Coupled Electron and Proton Transfer ReactionsSharon Hammes-Schiffer*† Alexei A. Stuchebrukhov*‡View Author Information Department Chemistry, Pennsylvania State University, University Park, 16802, United States, California, Davis, California 95616, States†Pennsylvania University.‡University Davis.Cite this: Chem. Rev. 2010, 110, 12, 6939–6960Publication Date (Web):November 4, 2010Publication History Received14 May 2010Published online4 November inissue 8 December 2010https://doi.org/10.1021/cr1001436Copyright © 2010 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views10089Altmetric-Citations570LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence for given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InReddit Read OnlinePDF (1 MB) Get e-AlertsSUBJECTS:Charge transfer,Kinetic parameters,Proton coupled electron transfer,Reaction mechanisms,Transfer reactions e-Alerts

Language: Английский

Citations

742

Excited-state proton coupled charge transfer modulated by molecular structure and media polarization DOI
Alexander P. Demchenko,

Kuo‐Chun Tang,

Pi‐Tai Chou

et al.

Chemical Society Reviews, Journal Year: 2012, Volume and Issue: 42(3), P. 1379 - 1408

Published: Nov. 21, 2012

Charge and proton transfer reactions in the excited states of organic dyes can be coupled many different ways. Despite complementarity charges, they occur on time scales directions molecular framework. In certain cases, excited-state equilibrium established between charge-transfer proton-transfer species. The interplay these modulated even reversed by variations dye structures changes surrounding media. With knowledge mechanisms processes, desired rates achieved, thus multiple emission spectral features harnessed. These have found versatile applications a number cutting-edge technological areas, particularly fluorescence sensing imaging.

Language: Английский

Citations

681

Using coherence to enhance function in chemical and biophysical systems DOI
Gregory D. Scholes, Graham R. Fleming, Lin X. Chen

et al.

Nature, Journal Year: 2017, Volume and Issue: 543(7647), P. 647 - 656

Published: March 1, 2017

Language: Английский

Citations

592

Perspective: Nonadiabatic dynamics theory DOI
John C. Tully

The Journal of Chemical Physics, Journal Year: 2012, Volume and Issue: 137(22)

Published: Oct. 15, 2012

Nonadiabatic dynamics—nuclear motion evolving on multiple potential energy surfaces—has captivated the interest of chemists for decades. Exciting advances in experimentation and theory have combined to greatly enhance our understanding rates pathways nonadiabatic chemical transformations. Nevertheless, there is a growing urgency further development theories that are practical yet capable reliable predictions, driven by fields such as solar energy, interstellar atmospheric chemistry, photochemistry, vision, single molecule electronics, radiation damage, many more. This Perspective examines most significant theoretical computational obstacles achieving this goal, suggests some possible strategies may prove fruitful.

Language: Английский

Citations

575

Electrochemistry of redox-active self-assembled monolayers DOI
Amanda L. Eckermann,

Daniel J. Feld,

Justine A. Shaw

et al.

Coordination Chemistry Reviews, Journal Year: 2010, Volume and Issue: 254(15-16), P. 1769 - 1802

Published: Jan. 12, 2010

Language: Английский

Citations

553

Proton-Coupled Electron Transfer in Cytochrome Oxidase DOI
Ville R. I. Kaila,

Michael I. Verkhovsky,

Mårten Wikström

et al.

Chemical Reviews, Journal Year: 2010, Volume and Issue: 110(12), P. 7062 - 7081

Published: Nov. 5, 2010

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTProton-Coupled Electron Transfer in Cytochrome OxidaseVille R. I. Kaila†, Michael Verkhovsky, and Mårten Wikström*View Author Information Helsinki Bioenergetics Group, Structural Biology Biophysics Program, Institute of Biotechnology, University Helsinki, P.O. Box 65, FI-00014 Finland* To whom correspondence should be addressed. E-mail: [email protected]†Current affiliation: Laboratory Chemical Physics, National Diabetes Digestive Kidney Diseases, Institutes Health, Bethesda, Maryland 20892-0520.Cite this: Chem. Rev. 2010, 110, 12, 7062–7081Publication Date (Web):November 5, 2010Publication History Received30 June 2010Published online5 November inissue 8 December 2010https://pubs.acs.org/doi/10.1021/cr1002003https://doi.org/10.1021/cr1002003review-articleACS PublicationsCopyright © 2010 American SocietyRequest reuse permissionsArticle Views6704Altmetric-Citations444LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated by Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence for given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Bioinorganic chemistry,Charge transfer,Peptides proteins,Reaction mechanisms,Redox reactions Get e-Alerts

Language: Английский

Citations

493