Tiqing Liu

发表

Public domain databases for medicinal chemistry.

M. Gilson, G. Nicola, Tiqing Liu, 2012, Journal of medicinal chemistry.

Density functional study of the mechanism of a tyrosine phosphatase: I. Intermediate formation.

D. Bashford, Tiqing Liu, Louis Noodleman, 2002, Journal of the American Chemical Society.

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

Tiqing Liu, R. A. Torres, F. Himo, 2002, Current opinion in chemical biology.

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.

Tiqing Liu, W. Han, Louis Noodleman, 2006, Inorganic chemistry.

Active site structure of class I ribonucleotide reductase intermediate X: a density functional theory analysis of structure, energetics, and spectroscopy.

Tiqing Liu, W. Han, Louis Noodleman, 2005, Journal of the American Chemical Society.

Structural, spectroscopic, and redox consequences of a central ligand in the FeMoco of nitrogenase: a density functional theoretical study.

D. Case, Tiqing Liu, Louis Noodleman, 2003, Journal of the American Chemical Society.

Metal substitution in the active site of nitrogenase MFe7S9 (M = Mo4+, V3+, Fe3+)

D. Case, Tiqing Liu, R. A. Torres, 2002 .

Experimental and DFT studies: novel structural modifications greatly enhance the solvent sensitivity of live cell imaging dyes.

K. Hahn, D. Bashford, Tiqing Liu, 2007, The journal of physical chemistry. A.

Density functional study of a micro-1,1-carboxylate bridged Fe(III)-O-Fe(IV) model complex. 2. Comparison with ribonucleotide reductase intermediate X.

Tiqing Liu, W. Han, Louis Noodleman, 2004, Inorganic chemistry.

A density functional evaluation of an Fe(III)-Fe(IV) model diiron cluster: comparisons with ribonucleotide reductase intermediate X.

Tiqing Liu, W. Han, Louis Noodleman, 2003, Inorganic chemistry.

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.

D. Case, Tiqing Liu, Louis Noodleman, 2003, Journal of the American Chemical Society.

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

Tiqing Liu, Wen-Ge Han, Timothy Lovell, 2006, J. Comput. Chem..

Density functional studies of the ground- and excited-state potential-energy curves of stilbene cis-trans isomerization.

Wen-Ge Han, Timothy Lovell, Louis Noodleman, 2002, ChemPhysChem.

Quantitative Prediction of Fluorescence Quantum Yields for Tryptophan in Proteins

Tiqing Liu, Patrik R. Callis and, 2004 .

2.39 – Density Functional Theory

Tiqing Liu, R. A. Torres, F. Himo, 2003 .

A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes.

K. Hahn, D. Bashford, Tiqing Liu, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities

Xin Wen, Michael K. Gilson, Tiqing Liu, 2006, Nucleic Acids Res..

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

Michael K. Gilson, Michael Baitaluk, Tiqing Liu, 2015, Nucleic Acids Res..

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

Patrick G. Blachly, J. Mccammon, D. Bashford, 2014, Journal of chemical theory and computation.

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

Tiqing Liu, P. Callis, 2006 .

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

Tiqing Liu, W. Han, Louis Noodleman, 2006, Journal of inorganic biochemistry.

Metal substitution in the active site of nitrogenase MFe(7)S(9) (M = Mo(4+), V(3+), Fe(3+)).

D. Case, Tiqing Liu, R. A. Torres, 2002, Inorganic chemistry.

Ionization potentials of fluoroindoles and the origin of nonexponential tryptophan fluorescence decay in proteins.

Tiqing Liu, P. Callis, W. Buma, 2005, Journal of the American Chemical Society.

A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional and electrostatics calculations.

Wen-Ge Han, Timothy Lovell, Louis Noodleman, 2002, Journal of the American Chemical Society.

DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase.

Wen-Ge Han, Timothy Lovell, Louis Noodleman, 2003, Inorganic chemistry.

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

K. Hahn, D. Bashford, Tiqing Liu, 2004 .