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1

A comparative study of various computational approaches in calculating the structure of pyridoxal 5′-phosphate (PLP)-dependent β-lyase protein. The importance of protein environment

Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 88 KB

english, 2005

2

Considerations for treating impurities in oxy-combustion flue gas prior to sequestration

Bruce M. Sass, Hamid Farzan, Rajeev Prabhakar, Jacqueline Gerst, Joel Sminchak, Mohit Bhargava, Bruce Nestleroth, José Figueroa

Journal:

Energy Procedia

Year:

2009

Language:

english

File:

PDF, 367 KB

english, 2009

3

Deferred Data Structuring

Karp, Richard M., Motwani, Rajeev, Raghavan, Prabhakar

Journal:

SIAM Journal on Computing

Year:

1988

Language:

english

File:

PDF, 2.46 MB

english, 1988

4

[ACM Press the twenty-ninth annual ACM symposium - El Paso, Texas, United States (1997.05.04-1997.05.06)] Proceedings of the twenty-ninth annual ACM symposium on Theory of computing - STOC '97 - Locality-preserving hashing in multidimensional spaces

Indyk, Piotr, Motwani, Rajeev, Raghavan, Prabhakar, Vempala, Santosh

Year:

1997

Language:

english

File:

PDF, 1.14 MB

english, 1997

5

Which One Among Aspartyl Protease, Metallopeptidase, and Artificial Metallopeptidase is the Most Efficient Catalyst in Peptide Hydrolysis?

Bora, Ram Prasad, Barman, Arghya, Zhu, Xiaoxia, Ozbil, Mehmet, Prabhakar, Rajeev

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 1.19 MB

english, 2010

6

Insights into the Mechanism of Selective Olefin Epoxidation Catalyzed by [γ-(SiO 4 )W 10 O 32 H 4 ] 4- . A Computational Study

Prabhakar, Rajeev, Morokuma, Keiji, Hill, Craig L., Musaev, Djamaladdin G.

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 624 KB

english, 2006

7

Theoretical Insights into the Functioning of Metallopeptidases and Their Synthetic Analogues

Zhang, Tingting, Ozbil, Mehmet, Barman, Arghya, Paul, Thomas J., Bora, Ram Prasad, Prabhakar, Rajeev

Journal:

Accounts of Chemical Research

Year:

2015

Language:

english

File:

PDF, 3.44 MB

english, 2015

8

Cooperative Self-Assembly of a Quaternary Complex Formed by Two Cucurbit[7]uril Hosts, Cyclobis(paraquat- p -phenylene) and a “Designer” Guest

Tootoonchi, Mohammad Hossein, Sharma, Gaurav, Calles, Jonathan, Prabhakar, Rajeev, Kaifer, Angel E.

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 1.64 MB

english, 2016

9

Cooperative Self-Assembly of a Quaternary Complex Formed by Two Cucurbit[7]uril Hosts, Cyclobis(paraquat- p -phenylene) and a “Designer” Guest

Tootoonchi, Mohammad Hossein, Sharma, Gaurav, Calles, Jonathan, Prabhakar, Rajeev, Kaifer, Angel E.

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 1.57 MB

english, 2016

10

OSS architecture and requirements for VoIP networks

Gokul Prabhakar, Rajeev Rastogi, Marina Thottan

Journal:

Bell Labs Technical Journal

Year:

2005

Language:

english

File:

PDF, 259 KB

english, 2005

11

ChemInform Abstract: [4 + 2] Cycloaddition Reactions of o-Thioquinones with Pentafulvenes: Efficient Synthesis of Benzoxathiins.

Vijay Nair, Bini Mathew, Rajeev S. Menon, Saumini Mathew, M. Vairamani, S. Prabhakar

Journal:

Year:

2002

File:

PDF, 33 KB

2002

12

A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs)

Rajeev Prabhakar, Per E. M. Siegbahn

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

13

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction

Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 481 KB

english, 2006

14

Insights into the mechanism of methionine oxidation catalyzed by metal (Cu2+, Zn2+, and Fe3+)—Amyloid beta (Aβ) peptide complexes: A computational study

Arghya Barman, Woody Taves, Rajeev Prabhakar

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 556 KB

english, 2009

15

Randomized Query Processing in Robot Path Planning

Lydia E. Kavraki, Jean-Claude Latombe, Rajeev Motwani, Prabhakar Raghavan

Journal:

Journal of Computer and System Sciences

Year:

1998

Language:

english

File:

PDF, 532 KB

english, 1998

16

Air separation and flue gas compression and purification units for oxy-coal combustion systems

Arthur Darde, Rajeev Prabhakar, Jean-Pierre Tranier, Nicolas Perrin

Journal:

Energy Procedia

Year:

2009

Language:

english

File:

PDF, 398 KB

english, 2009

17

Application of hydrocarbon—fluorocarbon interactions in membrane-based gas separations

Rajeev Prabhakar, Benny Freeman

Journal:

Year:

2002

Language:

english

File:

PDF, 382 KB

english, 2002

18

[4+2] Cycloaddition reactions of o-thioquinones with pentafulvenes: efficient synthesis of benzoxathiins

Vijay Nair, Bini Mathew, Rajeev S Menon, Saumini Mathew, M Vairamani, S Prabhakar

Journal:

Year:

2002

Language:

english

File:

PDF, 248 KB

english, 2002

19

A density functional theory study of a concerted mechanism for proton exchange between amino acid side chains and water

Rajeev Prabhakar, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 188 KB

english, 2000

20

Elucidation of insulin degrading enzyme catalyzed site specific hydrolytic cleavage of amyloid β peptide: a comparative density functional theory study

Ram Prasad Bora, Mehmet Ozbil, Rajeev Prabhakar

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 465 KB

english, 2010

21

Mechanism of peptide hydrolysis by co-catalytic metal centers containing leucine aminopeptidase enzyme: a DFT approach

Xiaoxia Zhu, Arghya Barman, Mehmet Ozbil, Tingting Zhang, Shanghao Li, Rajeev Prabhakar

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

22

Modeling correlations in web traces and implications for designing replacement policies

Konstantinos Psounis, An Zhu, Balaji Prabhakar, Rajeev Motwani

Journal:

Computer Networks

Year:

2004

Language:

english

File:

PDF, 452 KB

english, 2004

23

A theoretical study of the dioxygen activation by glucose oxidase and copper amine oxidase

Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2003

Language:

english

File:

PDF, 148 KB

english, 2003

24

Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study

Barman, Arghya, Prabhakar, Rajeev

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 4.24 MB

english, 2012

25

Modeling the Self-Assembly Dynamics of Macromolecular Protein Aggregates Underlying Neurodegenerative Disorders

Zhao, Zhenyuan, Singh, Rajiv, Barman, Arghya, Johnson, Neil F., Prabhakar, Rajeev

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2009

Language:

english

File:

PDF, 11.53 MB

english, 2009

26

Simultaneous prediction of flux and retention for osmotic pressure controlled turbulent cross flow ultrafiltration

Rajeev Prabhakar, Sunando DasGupta, Sirshendu De

Journal:

Separation and Purification Technology

Year:

1999

Language:

english

File:

PDF, 230 KB

english, 1999

27

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

Cai, Xiaochen, Majumdar, Subhojit, Fortman, George C., Cazin, Catherine S. J., Slawin, Alexandra M. Z., Lhermitte, Charles, Prabhakar, Rajeev, Germain, Meaghan E., Palluccio, Taryn, Nolan, Steven P.

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

28

Arylpiperazines for Management of Benign Prostatic Hyperplasia: Design, Synthesis, Quantitative Structure−Activity Relationships, and Pharmacokinetic Studies†

Sarswat, Amit, Kumar, Rajeev, Kumar, Lalit, Lal, Nand, Sharma, Smriti, Prabhakar, Yenamandra S., Pandey, Shailendra K., Lal, Jawahar, Verma, Vikas, Jain, Ashish

Journal:

Journal of Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

29

The Robot Localization Problem

Guibas, Leonidas J., Motwani, Rajeev, Raghavan, Prabhakar

Journal:

SIAM Journal on Computing

Year:

1997

Language:

english

File:

PDF, 329 KB

english, 1997

30

Experimental and Computational Evidence of Metal-O 2 Activation and Rate-Limiting Proton-Coupled Electron Transfer in a Copper Amine Oxidase

Liu, Yi, Mukherjee, Arnab, Nahumi, Nadav, Ozbil, Mehmet, Brown, Doreen, Angeles-Boza, Alfredo M., Dooley, David M., Prabhakar, Rajeev, Roth, Justine P.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.39 MB

english, 2013

31

Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study

Prabhakar, Rajeev, Vreven, Thom, Frisch, Michael J., Morokuma, Keiji, Musaev, Djamaladdin G.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 316 KB

english, 2006

32

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

Zheng, Guishan, Witek, Henryk A., Bobadova-Parvanova, Petia, Irle, Stephan, Musaev, Djamaladdin G., Prabhakar, Rajeev, Morokuma, Keiji, Lundberg, Marcus, Elstner, Marcus, Köhler, Christof, Frauenheim,

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 527 KB

english, 2007

33

Topical Formalin Vs Argon Plasma Coagulation for Radiation Proctitis - Experience of a Tertiary Referral Hospital in South India

Asha S. Musunuri, B. Prabhakar, Panduranga K. Rao, Rajeev Shrivastav

Journal:

Gastrointestinal Endoscopy

Year:

2006

Language:

english

File:

PDF, 46 KB

english, 2006

34

Randomized Algorithms ||

Motwani, Rajeev, Raghavan, Prabhakar

Year:

1995

Language:

english

File:

PDF, 492 KB

english, 1995

35

A Theoretical Study of the Mechanism for the Biogenesis of Cofactor Topaquinone in Copper Amine Oxidases

Prabhakar, Rajeev, Siegbahn, Per E. M.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 264 KB

english, 2004

36

Closed Nanocontainer Enables Thioketones to Phosphoresce at Room Temperature in Aqueous Solution †

Jayaraj, Nithyanandhan, Maddipatla, Murthy V. S. N., Prabhakar, Rajeev, Jockusch, Steffen, Turro, N. J., Ramamurthy, V.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 4.17 MB

english, 2010

37

A Theoretical Study of the Mechanism for the Reductive Half-Reaction of Pea Seedling Amine Oxidase (PSAO)

Prabhakar, Rajeev, Siegbahn, Per E. M.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 141 KB

english, 2001

38

Unraveling the Photoluminescence Response of Light-Switching Ruthenium(II) Complexes Bound to Amyloid-β

Cook, Nathan P., Ozbil, Mehmet, Katsampes, Christina, Prabhakar, Rajeev, Martí, Angel A.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 2.42 MB

english, 2013

39

Elucidating the catalytic mechanism of β-secretase (BACE1): A quantum mechanics/molecular mechanics (QM/MM) approach

Barman, Arghya, Prabhakar, Rajeev

Journal:

Journal of Molecular Graphics and Modelling

Year:

2013

Language:

english

File:

PDF, 1.66 MB

english, 2013

40

Does the Active Site of Mammalian Glutathione Peroxidase (GPx) Contain Water Molecules? An ONIOM Study

Prabhakar, Rajeev, Musaev, Djamaladdin G., Khavrutskii, Ilja V., Morokuma, Keiji

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 74 KB

english, 2004

41

Pb(II)-Promoted Amide Cleavage: Mechanistic Comparison to a Zn(II) Analogue

Elton, Eric S., Zhang, Tingting, Prabhakar, Rajeev, Arif, Atta M., Berreau, Lisa M.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.93 MB

english, 2013

42

Computational Modeling of Substrate Specificity and Catalysis of the β-Secretase (BACE1) Enzyme

Barman, Arghya, Schürer, Stephan, Prabhakar, Rajeev

Journal:

Year:

2011

Language:

english

File:

PDF, 5.19 MB

english, 2011

43

Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx)-Catalyzed Hydrogen Peroxide Reduction by Two Glutathione Molecules: A Density Functional Study †

Prabhakar, Rajeev, Vreven, Thom, Morokuma, Keiji, Musaev, Djamaladdin G.

Journal:

Year:

2005

Language:

english

File:

PDF, 486 KB

english, 2005

44

Computational Insights into Aspartyl Protease Activity of Presenilin 1 (PS1) Generating Alzheimer Amyloid β-Peptides (Aβ40 and Aβ42)

Singh, Rajiv, Barman, Arghya, Prabhakar, Rajeev

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.59 MB

english, 2009

45

Peptide Hydrolysis by Metal-Cyclen Complexes and Their Analogues: Insights from Theoretical Studies

Zhang, Tingting, Zhu, Xiaoxia, Prabhakar, Rajeev

Journal:

Organometallics

Year:

2014

Language:

english

File:

PDF, 4.96 MB

english, 2014

46

Computational Insights into Dynamics of Protein Aggregation and Enzyme–Substrate Interactions

Ozbil, Mehmet, Barman, Arghya, Bora, Ram Prasad, Prabhakar, Rajeev

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 1.45 MB

english, 2012

47

Coordination-Mode Control of Bound Nitrile Radical Complex Reactivity: Intercepting End-on Nitrile−Mo(III) Radicals at Low Temperature

Germain, Meaghan E., Temprado, Manuel, Castonguay, Annie, Kryatova, Olga P., Rybak-Akimova, Elena V., Curley, John J., Mendiratta, Arjun, Tsai, Yi-Chou, Cummins, Christopher C., Prabhakar, Rajeev, McD

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 2.44 MB

english, 2009

48

Hydrocarbons Depending on the Chain Length and Head Group Adopt Different Conformations within a Water-Soluble Nanocapsule: 1 H NMR and Molecular Dynamics Studies

Choudhury, Rajib, Barman, Arghya, Prabhakar, Rajeev, Ramamurthy, V.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.71 MB

english, 2013

49

Peroxynitrite Reductase Activity of Selenoprotein Glutathione Peroxidase: A Computational Study †

Prabhakar, Rajeev, Morokuma, Keiji, Musaev, Djamaladdin G.

Journal:

Year:

2006

Language:

english

File:

PDF, 313 KB

english, 2006

50

Comparative Molecular Dynamics Studies of Wild-Type and Oxidized Forms of Full-Length Alzheimer Amyloid β-Peptides Aβ(1−40) and Aβ(1−42)

Triguero, Luciano, Singh, Rajiv, Prabhakar, Rajeev

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 2.80 MB

english, 2008