Rajeev Prabhakar
Rajeev Prabhakar
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Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni
G Zheng, HA Witek, P Bobadova-Parvanova, S Irle, DG Musaev, ...
Journal of chemical theory and computation 3 (4), 1349-1367, 2007
Elucidation of the mechanism of selenoprotein glutathione peroxidase (GPx)-catalyzed hydrogen peroxide reduction by two glutathione molecules: a density functional study
R Prabhakar, T Vreven, K Morokuma, DG Musaev
Biochemistry 44 (35), 11864-11871, 2005
CD11b activation suppresses TLR-dependent inflammation and autoimmunity in systemic lupus erythematosus
MH Faridi, SQ Khan, W Zhao, HW Lee, MM Altintas, K Zhang, V Kumar, ...
The Journal of clinical investigation 127 (4), 1271-1283, 2017
Activation of triplet dioxygen by glucose oxidase: spin− orbit coupling in the superoxide Ion
R Prabhakar, PEM Siegbahn, BF Minaev, H ┼gren
The Journal of Physical Chemistry B 106 (14), 3742-3750, 2002
Cotinine reduces amyloid-β aggregation and improves memory in Alzheimer's disease mice
V Echeverria, R Zeitlin, S Burgess, S Patel, A Barman, G Thakur, ...
Journal of Alzheimer's disease 24 (4), 817-835, 2011
Disulfide bridges remain intact while native insulin converts into amyloid fibrils
D Kurouski, J Washington, M Ozbil, R Prabhakar, A Shekhtman, ...
PloS one 7 (6), e36989, 2012
Unraveling the photoluminescence response of light-switching ruthenium (II) complexes bound to amyloid-β
NP Cook, M Ozbil, C Katsampes, R Prabhakar, AA MartÝ
Journal of the American Chemical Society 135 (29), 10810-10816, 2013
Comparative molecular dynamics studies of wild-type and oxidized forms of full-length Alzheimer amyloid β-peptides Aβ (1− 40) and Aβ (1− 42)
L Triguero, R Singh, R Prabhakar
The Journal of Physical Chemistry B 112 (23), 7123-7131, 2008
A theoretical study of the dioxygen activation by glucose oxidase and copper amine oxidase
R Prabhakar, PEM Siegbahn, BF Minaev
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1647 (1-2), 173-178, 2003
Insights into the Mechanism of Selective Olefin Epoxidation Catalyzed by [γ-(SiO4)W10O32H4]4-. A Computational Study
R Prabhakar, K Morokuma, CL Hill, DG Musaev
Inorganic chemistry 45 (14), 5703-5709, 2006
Crystallographic, Spectroscopic, and Computational Analysis of a Flavin C4a−Oxygen Adduct in Choline Oxidase,
AM Orville, GT Lountos, S Finnegan, G Gadda, R Prabhakar
Biochemistry 48 (4), 720-728, 2009
A redox-active, compact molecule for cross-linking amyloidogenic peptides into nontoxic, off-pathway aggregates: in vitro and in vivo efficacy and molecular mechanisms
JS Derrick, RA Kerr, Y Nam, SB Oh, HJ Lee, KG Earnest, N Suh, KL Peck, ...
Journal of the American Chemical Society 137 (46), 14785-14797, 2015
Dimerization of the full-length Alzheimer amyloid β-peptide (Aβ42) in explicit aqueous solution: A molecular dynamics study
X Zhu, RP Bora, A Barman, R Singh, R Prabhakar
The Journal of Physical Chemistry B 116 (15), 4405-4416, 2012
Oxygen Binding to [Pd (L)(L′)](L= NHC, L′= NHC or PR3, NHC= N-Heterocyclic Carbene). Synthesis and Structure of a Paramagnetic trans-[Pd (NHC) 2 (η1-O2) 2] Complex
X Cai, S Majumdar, GC Fortman, CSJ Cazin, AMZ Slawin, C Lhermitte, ...
Journal of the American Chemical Society 133 (5), 1290-1293, 2011
Hydrocarbons Depending on the Chain Length and Head Group Adopt Different Conformations within a Water-Soluble Nanocapsule: 1H NMR and Moleculará…
R Choudhury, A Barman, R Prabhakar, V Ramamurthy
The Journal of Physical Chemistry B 117 (1), 398-407, 2013
Computational modeling of substrate specificity and catalysis of the β-secretase (BACE1) enzyme
A Barman, S Schürer, R Prabhakar
Biochemistry 50 (20), 4337-4349, 2011
Peroxynitrite reductase activity of selenoprotein glutathione peroxidase: a computational study
R Prabhakar, K Morokuma, DG Musaev
Biochemistry 45 (22), 6967-6977, 2006
Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study
R Prabhakar, T Vreven, MJ Frisch, K Morokuma, DG Musaev
The Journal of Physical Chemistry B 110 (27), 13608-13613, 2006
Structural and mechanical properties of amyloid beta fibrils: a combined experimental and theoretical approach
TJ Paul, Z Hoffmann, C Wang, M Shanmugasundaram, J DeJoannis, ...
The journal of physical chemistry letters 7 (14), 2758-2764, 2016
Elucidating the catalytic mechanism of β-secretase (BACE1): A quantum mechanics/molecular mechanics (QM/MM) approach
A Barman, R Prabhakar
Journal of Molecular Graphics and Modelling 40, 1-9, 2013
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