Simone Raugei

Affiliations

Center for Molecular Electrocatalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.

ORCID: 0000-0001-9118-8480

Publications (31)

Selectivity-Determining Steps in O

Journal of the American Chemical Society

Avec: Anna C Brezny , Samantha I Johnson , Simone Raugei , James M Mayer

Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study.

Dalton transactions (Cambridge, England : 2003)

Avec: Felipe Fantuzzi , Marco Antonio Chaer Nascimento , Bojana Ginovska , R Morris Bullock , Simone Raugei

Protonation of Serine in Gas and Condensed and Microsolvated States in Aqueous Solution.

The journal of physical chemistry. A

Avec: Samantha I Johnson , Marcel D Baer , Simone Raugei

Weakening the N-H Bonds of NH

Inorganic chemistry

Avec: Brian J Cook , Melissa Barona , Samantha I Johnson , Simone Raugei , R Morris Bullock

Reduction of Substrates by Nitrogenases.

Chemical reviews

Avec: Lance C Seefeldt , Zhi-Yong Yang , Dmitriy A Lukoyanov , Derek F Harris , Dennis R Dean , Simone Raugei , Brian M Hoffman

Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe-N-C Materials.

Journal of the American Chemical Society

Avec: Phillips Hutchison , Peter S Rice , Robert E Warburton , Simone Raugei , Sharon Hammes-Schiffer

Homologous acetone carboxylases select Fe(II) or Mn(II) as the catalytic cofactor.

mBio

Avec: Krista A Shisler , William M Kincannon , Jenna R Mattice , James Larson , Adam Valaydon-Pillay , Florence Mus , Tamara Flusche , Arnab Kumar Nath , Sebastian A Stoian , Simone Raugei , Brian Bothner , Jennifer L DuBois , John W Peters

Direct observation of β-alkynyl eliminations from unstrained propargylic alkoxide Cu(i) complexes by C-C bond cleavage.

Chemical science

Avec: Ba L Tran , Jack T Fuller , Jeremy D Erickson , Bojana Ginovska , Simone Raugei

Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases.

Journal of the American Chemical Society

Avec: Jacob H Artz , Oleg A Zadvornyy , David W Mulder , Stephen M Keable , Aina E Cohen , Michael W Ratzloff , S Garrett Williams , Bojana Ginovska , Neeraj Kumar , Jinhu Song , Scott E McPhillips , Catherine M Davidson , Artem Y Lyubimov , Natasha Pence , Gerrit J Schut , Anne K Jones , S Michael Soltis , Michael W W Adams , Simone Raugei , Paul W King , John W Peters

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E

Journal of the American Chemical Society

Avec: Veronika Hoeke , Laura Tociu , David A Case , Lance C Seefeldt , Simone Raugei , Brian M Hoffman

Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase Example.

Biophysical journal

Avec: Lewis E Johnson , Bojana Ginovska , Aron W Fenton , Simone Raugei

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH

Journal of chemical theory and computation

Avec: Demeter Tzeli , Simone Raugei , Sotiris S Xantheas

Nickel-Sulfonate Mode of Substrate Binding for Forward and Reverse Reactions of Methyl-SCoM Reductase Suggest a Radical Mechanism Involving Long-Range Electron Transfer.

Journal of the American Chemical Society

Avec: Anjali Patwardhan , Ritimukta Sarangi , Bojana Ginovska , Simone Raugei , Stephen W Ragsdale

Intramolecular Electrostatic Effects on O

Inorganic chemistry

Avec: Daniel J Martin , Samantha I Johnson , Brandon Q Mercado , Simone Raugei , James M Mayer

Fe protein docking transduces conformational changes to MoFe nitrogenase active site in a nucleotide-dependent manner.

Communications chemistry

Avec: Monika Tokmina-Lukaszewska , Qi Huang , Luke Berry , Hayden Kallas , John W Peters , Lance C Seefeldt , Simone Raugei , Brian Bothner

A conformational equilibrium in the nitrogenase MoFe protein with an α-V70I amino acid substitution illuminates the mechanism of H

Faraday discussions

Avec: Dmitriy A Lukoyanov , Zhi-Yong Yang , Krista Shisler , John W Peters , Simone Raugei , Dennis R Dean , Lance C Seefeldt , Brian M Hoffman

Mechanism of Catalytic O

Journal of the American Chemical Society

Avec: Michael L Pegis , Daniel J Martin , Catherine F Wise , Anna C Brezny , Samantha I Johnson , Lewis E Johnson , Neeraj Kumar , Simone Raugei , James M Mayer

Atomistic insight on structure and dynamics of spinach acyl carrier protein with substrate length.

Biophysical journal

Avec: Marcel D Baer , John Shanklin , Simone Raugei

Mechanical coupling in the nitrogenase complex.

PLoS computational biology

Avec: Qi Huang , Monika Tokmina-Lukaszewska , Lewis E Johnson , Hayden Kallas , Bojana Ginovska , John W Peters , Lance C Seefeldt , Brian Bothner , Simone Raugei

Molecular Catalysts with Diphosphine Ligands Containing Pendant Amines.

Chemical reviews

Avec: Eric S Wiedner , Aaron M Appel , Simone Raugei , Wendy J Shaw , R Morris Bullock

Hydrogen Atom Abstraction from an Os

Inorganic chemistry

Avec: Peter L Dunn , Melissa Barona , Samantha I Johnson , Simone Raugei , R Morris Bullock

Molecular mechanism of trehalose 6-phosphate inhibition of the plant metabolic sensor kinase SnRK1.

Science advances

Avec: Jantana Blanford , Zhiyang Zhai , Marcel D Baer , Gongrui Guo , Hui Liu , Qun Liu , Simone Raugei , John Shanklin

Ni

Chemical communications (Cambridge, England)

Avec: Emily Nishiwaki , Peter S Rice , Ding-Yuan Kuo , Florence Y Dou , Anthony Pyka , Bryce Reid , Hao A Nguyen , Eric M Stuve , Simone Raugei , Brandi M Cossairt

Anion control of tautomeric equilibria: Fe-H

Chemical science

Avec: Geoffrey M Chambers , Samantha I Johnson , Simone Raugei , R Morris Bullock

Design and reactivity of pentapyridyl metal complexes for ammonia oxidation.

Chemical communications (Cambridge, England)

Avec: Samantha I Johnson , Spencer P Heins , Christina M Klug , Eric S Wiedner , R Morris Bullock , Simone Raugei

Catalytic bias in oxidation-reduction catalysis.

Chemical communications (Cambridge, England)

Avec: David W Mulder , John W Peters , Simone Raugei

Electron Redistribution within the Nitrogenase Active Site FeMo-Cofactor During Reductive Elimination of H

Journal of the American Chemical Society

Avec: Dmitriy A Lukoyanov , Zhi-Yong Yang , Dennis R Dean , Lance C Seefeldt , Simone Raugei , Brian M Hoffman

Regioselectivity mechanism of the Thunbergia alata Δ6-16:0-acyl carrier protein desaturase.

Plant physiology

Avec: Jodie E Guy , Yuanheng Cai , Marcel D Baer , Edward Whittle , Jin Chai , Xiao-Hong Yu , Ylva Lindqvist , Simone Raugei , John Shanklin

Journal of the American Chemical Society

Avec: Dmitriy A Lukoyanov , Zhi-Yong Yang , Ana Pérez-González , Simone Raugei , Dennis R Dean , Lance C Seefeldt , Brian M Hoffman

Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase.

The journal of physical chemistry letters

Avec: Małgorzata Zofia Makoś , Pradeep Kumar Gurunathan , Simone Raugei , Karol Kowalski , Vassiliki-Alexandra Glezakou , Roger Rousseau

Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors.

Scientific reports

Avec: Hoshin Kim , Darin Hauner , Joseph A Laureanti , Kruel Agustin , Simone Raugei , Neeraj Kumar

Réseau de co-auteurs

Samantha I Johnson 8 collaborations

Lance C Seefeldt 7 collaborations

Bojana Ginovska 6 collaborations

R Morris Bullock 6 collaborations

John W Peters 6 collaborations

Brian M Hoffman 5 collaborations

Marcel D Baer 4 collaborations

Zhi-Yong Yang 4 collaborations

Dmitriy A Lukoyanov 4 collaborations

Dennis R Dean 4 collaborations

James M Mayer 3 collaborations

Brian Bothner 3 collaborations

Neeraj Kumar 3 collaborations

Lewis E Johnson 3 collaborations

John Shanklin 3 collaborations

Anna C Brezny 2 collaborations

Melissa Barona 2 collaborations

Peter S Rice 2 collaborations

David W Mulder 2 collaborations

Daniel J Martin 2 collaborations

Monika Tokmina-Lukaszewska 2 collaborations

Qi Huang 2 collaborations

Hayden Kallas 2 collaborations

Eric S Wiedner 2 collaborations

Felipe Fantuzzi 1 collaboration

Marco Antonio Chaer Nascimento 1 collaboration

Brian J Cook 1 collaboration

Derek F Harris 1 collaboration

Phillips Hutchison 1 collaboration

Robert E Warburton 1 collaboration

Sharon Hammes-Schiffer 1 collaboration

Krista A Shisler 1 collaboration

William M Kincannon 1 collaboration

Jenna R Mattice 1 collaboration

James Larson 1 collaboration

Adam Valaydon-Pillay 1 collaboration

Florence Mus 1 collaboration

Tamara Flusche 1 collaboration

Arnab Kumar Nath 1 collaboration

Sebastian A Stoian 1 collaboration

Jennifer L DuBois 1 collaboration

Ba L Tran 1 collaboration

Jack T Fuller 1 collaboration

Jeremy D Erickson 1 collaboration

Jacob H Artz 1 collaboration

Oleg A Zadvornyy 1 collaboration

Stephen M Keable 1 collaboration

Aina E Cohen 1 collaboration

Michael W Ratzloff 1 collaboration

S Garrett Williams 1 collaboration

Jinhu Song 1 collaboration

Scott E McPhillips 1 collaboration

Catherine M Davidson 1 collaboration

Artem Y Lyubimov 1 collaboration

Natasha Pence 1 collaboration

Gerrit J Schut 1 collaboration

Anne K Jones 1 collaboration

S Michael Soltis 1 collaboration

Michael W W Adams 1 collaboration

Paul W King 1 collaboration

Veronika Hoeke 1 collaboration

Laura Tociu 1 collaboration

David A Case 1 collaboration

Aron W Fenton 1 collaboration

Demeter Tzeli 1 collaboration

Sotiris S Xantheas 1 collaboration

Anjali Patwardhan 1 collaboration

Ritimukta Sarangi 1 collaboration

Stephen W Ragsdale 1 collaboration

Brandon Q Mercado 1 collaboration

Luke Berry 1 collaboration

Krista Shisler 1 collaboration

Michael L Pegis 1 collaboration

Catherine F Wise 1 collaboration

Aaron M Appel 1 collaboration

Wendy J Shaw 1 collaboration

Peter L Dunn 1 collaboration

Jantana Blanford 1 collaboration

Zhiyang Zhai 1 collaboration

Gongrui Guo 1 collaboration

Hui Liu 1 collaboration

Qun Liu 1 collaboration

Emily Nishiwaki 1 collaboration

Ding-Yuan Kuo 1 collaboration

Florence Y Dou 1 collaboration

Anthony Pyka 1 collaboration

Bryce Reid 1 collaboration

Hao A Nguyen 1 collaboration

Eric M Stuve 1 collaboration

Brandi M Cossairt 1 collaboration

Geoffrey M Chambers 1 collaboration

Spencer P Heins 1 collaboration

Christina M Klug 1 collaboration

Jodie E Guy 1 collaboration

Yuanheng Cai 1 collaboration

Edward Whittle 1 collaboration

Jin Chai 1 collaboration

Xiao-Hong Yu 1 collaboration

Ylva Lindqvist 1 collaboration

Ana Pérez-González 1 collaboration

Małgorzata Zofia Makoś 1 collaboration

Pradeep Kumar Gurunathan 1 collaboration

Karol Kowalski 1 collaboration

Vassiliki-Alexandra Glezakou 1 collaboration

Roger Rousseau 1 collaboration

Hoshin Kim 1 collaboration

Darin Hauner 1 collaboration

Joseph A Laureanti 1 collaboration

Kruel Agustin 1 collaboration