Simone Raugei
机构: Pacific Northwest National Laboratory
每年引用次数
引用次数
引用: 6,456
H-指数: 51
I10-指数 : 102
出版物: 144
Intermolecular interactions in the N2-N2 dimer
SIMONE RAUGEI , GIANNI CARDINI , VINCENZO SCHETTINO
Molecular Physics 95 ( 3) 477 -481
14
1998
Role of the subunit interactions in the conformational transitions in adult human hemoglobin: an explicit solvent molecular dynamics study.
Olaniyi K Yusuff , Jonathan O Babalola , Giovanni Bussi , Simone Raugei
Journal of Physical Chemistry B 116 ( 36) 11004 -11009
16
2012
Atomistic Insight on Structure and Dynamics of Spinach Acyl Carrier Protein with Substrate Length.
Simone Raugei , John Shanklin , Marcel D. Baer
Biophysical Journal 120 ( 3)
2021
Mechanical coupling in the nitrogenase complex.
Lance C. Seefeldt , Monika Tokmina-Lukaszewska , Simone Raugei , Bojana Ginovska
PLOS Computational Biology 17 ( 3)
2021
Nickel-Sulfonate Mode of Substrate Binding for Forward and Reverse Reactions of Methyl-SCoM Reductase Suggest a Radical Mechanism Involving Long-Range Electron Transfer
Bojana Ginovska , Stephen W. Ragsdale , Ritimukta Sarangi , Anjali Patwardhan
Journal of the American Chemical Society 143 ( 14) 5481 -5496
2021
Polarization effects and charge transfer in the KcsA potassium channel
Michael L. Klein , Denis Bucher , Simone Raugei , Leonardo Guidoni
Biophysical Chemistry 124 ( 3) 292 -301
75
2006
Anion control of tautomeric equilibria: Fe-H vs. N-H influenced by NH···F hydrogen bonding.
Geoffrey M. Chambers , Samantha I. Johnson , Simone Raugei , R. Morris Bullock
Chemical Science 10 ( 5) 1410 -1418
11
2019
Stabilization of Nickel Complexes with Ni0•••H-N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands
Eric S. Wiedner , Jenny Y. Yang , Shentan Chen , Simone Raugei
Organometallics 31 ( 1) 144 -156
57
2012
Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations
Shentan Chen , Roger Rousseau , Simone Raugei , Michel Dupuis
Organometallics 30 ( 22) 6108 -6118
87
2011
Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base
Sheri Lense , Ming-Hsun Ho , Shentan Chen , Avijita Jain
Organometallics 31 ( 19) 6719 -6731
25
2012
Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation
James A. Franz , Molly O’Hagan , Ming-Hsun Ho , Tianbiao Liu
Organometallics 32 ( 23) 7034 -7042
22
2013
Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N2 reduction
Simone Raugei , Lance C. Seefeldt , Brian M. Hoffman
Proceedings of the National Academy of Sciences of the United States of America 115 ( 45) 201810211
33
2018
Control of electron transfer in nitrogenase
Lance C Seefeldt , John W Peters , David N Beratan , Brian Bothner
Current Opinion in Chemical Biology 47 54 -59
14
2018
A new era for electron bifurcation.
John W Peters , David N Beratan , Brian Bothner , R Brian Dyer
Current Opinion in Chemical Biology 47 32 -38
27
2018
Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2
Simone Raugei , Pier Luigi Silvestrelli , Michele Parrinello
Physical Review Letters 83 ( 11) 2222 -2225
79
1999
On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions
Roberto Marchese , Rita Grandori , Paolo Carloni , Simone Raugei
PLoS Computational Biology 6 ( 5) e1000775 -11
43
2010
Incorporating peptides in the outer-coordination sphere of bioinspired electrocatalysts for hydrogen production
Avijita Jain , Sheri Lense , John C. Linehan , Simone Raugei
Inorganic Chemistry 50 ( 9) 4073 -4085
64
2011
Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.
Shentan Chen , Simone Raugei , Roger Rousseau , Michel Dupuis
Journal of Physical Chemistry A 114 ( 48) 12716 -12724
43
2010
Structural characterization of the P1+ intermediate state of the P-cluster of nitrogenase
Stephen M. Keable , Oleg A. Zadvornyy , Lewis E. Johnson , Bojana Ginovska
Journal of Biological Chemistry 293 ( 25) 9629 -9635
19
2018
Thermal effects on the Cl−+ClCH2CN reaction by Car-Parrinello molecular dynamics
Marco Pagliai , Simone Raugei , Gianni Cardini , Vincenzo Schettino
Journal of Chemical Physics 117 ( 5) 2199 -2204
6
2002
R. Morris Bullock Paolo Carloni Lance C Seefeldt Bojana Ginovska Wendy J. Shaw Ming-Hsun Ho Vincenzo Schettino Michael L Klein Roger Rousseau Dennis Dean Gianni Cardini Jenny Y Yang Aaron M Appel Samantha I. Johnson James Mayer Neeraj Kumar Vincenzo Carnevale Eric Wiedner Brian Bothner Matteo Dal Peraro