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1

Theoretical Study of Intermediates in the Urate Oxidase Reaction

Journal:

Bioorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 215 KB

english, 1999

2

Computational Study of the Ground State of Thermophilic Indole Glycerol Phosphate Synthase: Structural Alterations at the Active Site with Temperature

Mazumder-Shivakumar, Devleena, Kahn, Kalju, Bruice, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 78 KB

english, 2004

3

α-Ketoamides and α-Ketocarbonyls: Conformational analysis and development of all-atom OPLS force field

Kalju Kahn, Thomas C. Bruice

Journal:

Bioorganic & Medicinal Chemistry

Year:

2000

Language:

english

File:

PDF, 456 KB

english, 2000

4

Comparison of Reaction Energetics and Leaving Group Interactions during the Enzyme-Catalyzed and Uncatalyzed Displacement of Chloride from Haloalkanes

Kahn, Kalju, Bruice, Thomas C.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

5

Identification of the True Product of the Urate Oxidase Reaction

Kahn, Kalju, Serfozo, Peter, Tipton, Peter A.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 253 KB

english, 1997

6

Diphtheria Toxin Catalyzed Hydrolysis of NAD + : Molecular Dynamics Study of Enzyme-Bound Substrate, Transition State, and Inhibitor

Kahn, Kalju, Bruice, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 325 KB

english, 2001

7

Computer Simulations of Trypanosomal Nucleoside Hydrolase: Determination of the Protonation State of the Bound Transition-State Analogue

Mazumder, Devleena, Kahn, Kalju, Bruice, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 603 KB

english, 2002

8

Communication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations

Kahn, Kalju, Kirtman, Bernard, Hagen, Alexander, Noga, Jozef

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 178 KB

english, 2011

9

Convergence of third order correlation energy in atoms and molecules

Kalju Kahn, Alex A. Granovsky, Jozef Noga

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 274 KB

english, 2007

10

Transition-State and Ground-State Structures and Their Interaction with the Active-Site Residues in Catechol O-Methyltransferase

Kahn, Kalju, Bruice, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 79 KB

english, 2000

11

Computational enzymology

Thomas C Bruice, Kalju Kahn

Journal:

Current Opinion in Chemical Biology

Year:

2000

Language:

english

File:

PDF, 83 KB

english, 2000

12

Parameterization of OPLS–AA force field for the conformational analysis of macrocyclic polyketides

Kalju Kahn, Thomas C. Bruice

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 826 KB

english, 2002

13

Protein Engineering of Nitrile Hydratase Activity of Papain: Molecular Dynamics Study of a Mutant and Wild-Type Enzyme

Reddy, Swarnalatha Y., Kahn, Kalju, Zheng, Ya-Jun, Bruice, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 1.63 MB

english, 2002

14

Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets

Kalju Kahn, Iiris Kahn

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 226 KB

english, 2008

15

Computational Study of Ketosteroid Isomerase: Insights from Molecular Dynamics Simulation of Enzyme Bound Substrate and Intermediate

Mazumder, Devleena, Kahn, Kalju, Bruice, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 476 KB

english, 2003

16

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Anharmonic vibrational analysis of water at CCSD(T) level: Comparison of traditional and explicitly correlated methods

Kahn, Kalju, Kirtman, Bernard, Noga, Jozef, Ten-no, Seiichiro

Year:

2012

Language:

english

File:

PDF, 873 KB

english, 2012

17

Focal-Point Conformational Analysis of Ethanol, Propanol, and Isopropanol

Kalju Kahn, Thomas C. Bruice

Journal:

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

18

Kinetic Mechanism and Cofactor Content of Soybean Root Nodule Urate Oxidase †

Kahn, Kalju, Tipton, Peter A.

Journal:

Year:

1997

Language:

english

File:

PDF, 196 KB

english, 1997

19

Kinetics and Mechanism of Allantoin Racemization

Kalju Kahn, Peter A. Tipton

Journal:

Bioorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 278 KB

english, 2000

20

The Linear Dependence of Log(kcat/Km) for Reduction of NAD+ by PhCH2OH on the Distance between Reactants when Catalyzed by Horse Liver Alcohol Dehydrogenase and 203 Single Point Mutants

Jia Luo, Kalju Kahn, Thomas C. Bruice

Journal:

Bioorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 482 KB

english, 1999

21

Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods

Kahn, Kalju, Kirtman, Bernard, Noga, Jozef, Ten-no, Seiichiro

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.24 MB

english, 2010

22

Spectroscopic Characterization of Intermediates in the Urate Oxidase Reaction †

Kahn, Kalju, Tipton, Peter A.

Journal:

Year:

1998

Language:

english

File:

PDF, 226 KB

english, 1998

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