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1

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

Wen-Ge Han, Tiqing Liu, Fahmi Himo, Alexei Toutchkine, Donald Bashford, Klaus M. Hahn, Louis Noodleman

Journal:

Year:

2003

Language:

english

File:

PDF, 311 KB

english, 2003

2

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase

Wen-Ge Han, Tiqing Liu, Timothy Lovell, Louis Noodleman

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 695 KB

english, 2006

3

Public Domain Databases for Medicinal Chemistry

Nicola, George, Liu, Tiqing, Gilson, Michael K.

Journal:

Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 1.30 MB

english, 2012

4

DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes: Applications to Methane Monooxygenase and Ribonucleotide Reductase

Liu, Tiqing, Lovell, Timothy, Han, Wen-Ge, Noodleman, Louis

Journal:

Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 100 KB

english, 2003

5

Density Functional Studies of the Ground- and Excited-State Potential-Energy Curves of Stilbene cis–trans Isomerization

Wen-Ge Han, Timothy Lovell, Tiqing Liu, Louis Noodleman

Journal:

Year:

2002

Language:

english

File:

PDF, 437 KB

english, 2002

6

Cover Picture

Wen-Ge Han, Timothy Lovell, Tiqing Liu, Louis Noodleman

Journal:

Year:

2002

Language:

english

File:

PDF, 49 KB

english, 2002

7

Short range photoinduced electron transfer in proteins: QM-MM simulations of tryptophan and flavin fluorescence quenching in proteins

Patrik R. Callis, Tiqing Liu

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 406 KB

english, 2006

8

Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Louis Noodleman, Timothy Lovell, Tiqing Liu, Fahmi Himo, Rhonda A Torres

Journal:

Current Opinion in Chemical Biology

Year:

2002

Language:

english

File:

PDF, 975 KB

english, 2002

9

Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X

Wen-Ge Han, Tiqing Liu, Timothy Lovell, Louis Noodleman

Journal:

Journal of Inorganic Biochemistry

Year:

2006

Language:

english

File:

PDF, 189 KB

english, 2006

10

Correlation between calculated fermi contact spin densities and experimental contact shifts of paramagnetic iron-porphyrins. A novel approach to the electronic structure of intermediate-spin iron(II) porphyrin

Ru-Jen Chung, Ping-Yu Chen, Jing-Fen Lin, Tiqing Liu, Louis Noodleman, David A. Case

Journal:

Journal of Inorganic Biochemistry

Year:

2003

Language:

english

File:

PDF, 107 KB

english, 2003

11

BindingDB: A Protein-Ligand Database for Drug Discovery

Nicola, George, Liu, Tiqing, Hwang, Linda, Gilson, Michael

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 36 KB

english, 2012

12

Metal Substitution in the Active Site of Nitrogenase MFe 7 S 9 (M = Mo 4+ , V 3+ , Fe 3+ )

Lovell, Timothy, Torres, Rhonda A., Han, Wen-Ge, Liu, Tiqing, Case, David A., Noodleman, Louis

Journal:

Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 231 KB

english, 2002

13

Quantitative Prediction of Fluorescence Quantum Yields for Tryptophan in Proteins

Callis, Patrik R., Liu, Tiqing

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 413 KB

english, 2004

14

Symmetry and Bonding in Metalloporphyrins. A Modern Implementation for the Bonding Analyses of Five- and Six-Coordinate High-Spin Iron(III)−Porphyrin Complexes through Density Functional Calculation and NMR Spectroscopy

Cheng, Ru-Jen, Chen, Ping-Yu, Lovell, Timothy, Liu, Tiqing, Noodleman, Louis, Case, David A.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 214 KB

english, 2003

15

Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

Liu, Tiqing, Han, Wen-Ge, Himo, Fahmi, Ullmann, G. Matthias, Bashford, Donald, Toutchkine, Alexei, Hahn, Klaus M., Noodleman, Louis

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 243 KB

english, 2004

16

A Structural Model for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional and Electrostatics Calculations

Lovell, Timothy, Han, Wen-Ge, Liu, Tiqing, Noodleman, Louis

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 60 KB

english, 2002

17

DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes: Applications to Methane Monoxygenase and Ribonucleotide Reductase

Liu, Tiqing, Lovell, Timothy, Han, Wen-Ge, Noodleman, Louis

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 12 KB

english, 2004

18

Density Functional Study of a μ-1,1-Carboxylate Bridged Fe(III)−O−Fe(IV) Model Complex. 2. Comparison with Ribonucleotide Reductase Intermediate X

Han, Wen-Ge, Lovell, Timothy, Liu, Tiqing, Noodleman, Louis

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 138 KB

english, 2004

19

Density Functional Study of the Mechanism of a Tyrosine Phosphatase: I. Intermediate Formation

Asthagiri, Dilipkumar, Dillet, Valerie, Liu, Tiqing, Noodleman, Louis, Van Etten, Robert L., Bashford, Donald

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 206 KB

english, 2002

20

Density Functional Theory Study of Fe(IV) d−d Optical Transitions in Active-Site Models of Class I Ribonucleotide Reductase Intermediate X with Vertical Self-Consistent Reaction Field Methods

Han, Wen-Ge, Liu, Tiqing, Lovell, Timothy, Noodleman, Louis

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 824 KB

english, 2006

21

Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

Blachly, Patrick G., Sandala, Gregory M., Giammona, Debra Ann, Liu, Tiqing, Bashford, Donald, McCammon, J. Andrew, Noodleman, Louis

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.44 MB

english, 2014

22

Ionization Potentials of Fluoroindoles and the Origin of Nonexponential Tryptophan Fluorescence Decay in Proteins ⊥

Liu, Tiqing, Callis, Patrik R., Hesp, Ben H., de Groot, Mattijs, Buma, Wybren Jan, Broos, Jaap

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

23

Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy

Han, Wen-Ge, Liu, Tiqing, Lovell, Timothy, Noodleman, Louis

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 352 KB

english, 2005

24

Experimental and DFT Studies: Novel Structural Modifications Greatly Enhance the Solvent Sensitivity of Live Cell Imaging Dyes

Toutchkine, Alexei, Han, Wen-Ge, Ullmann, Matthias, Liu, Tiqing, Bashford, Donald, Noodleman, Louis, Hahn, Klaus M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 456 KB

english, 2007

25

FeMo Cofactor of Nitrogenase: A Density Functional Study of States M N , M OX , M R , and M I

Lovell, Timothy, Li, Jian, Liu, Tiqing, Case, David A., Noodleman, Louis

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 371 KB

english, 2001

26

Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

Lovell, Timothy, Liu, Tiqing, Case, David A., Noodleman, L.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

27

A Density Functional Evaluation of an Fe(III)−Fe(IV) Model Diiron Cluster: Comparisons with Ribonucleotide Reductase Intermediate X

Han, Wen-Ge, Lovell, Timothy, Liu, Tiqing, Noodleman, Louis

Journal:

Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 209 KB

english, 2003

28

On the Role of the Conserved Aspartate in the Hydrolysis of the Phosphocysteine Intermediate of the Low Molecular Weight Tyrosine Phosphatase

Asthagiri, D., Liu, Tiqing, Noodleman, Louis, Van Etten, Robert L., Bashford, Donald

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 123 KB

english, 2004

29

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

Gilson, Michael K., Liu, Tiqing, Baitaluk, Michael, Nicola, George, Hwang, Linda, Chong, Jenny

Journal:

Nucleic Acids Research

Year:

2015

Language:

english

File:

PDF, 2.64 MB

english, 2015

30

SPIE Proceedings [SPIE 6th International Symposium on Advanced Optical Manufacturing and Testing Technologies (AOMATT 2012) - Xiamen, China (Thursday 26 April 2012)] 6th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Advanced Optical Manufacturing Technologies - Design of primary mirror supporting structure and lightweight of space camera

Zhu, Chuanmin, Xu, Tiqing, Liu, Shufeng, Yang, Bo, Liu, Yinnian, Yang, Li, Ruch, Eric, Li, Shengyi

Year:

2012

Language:

english

File:

PDF, 598 KB

english, 2012