Hu, Xiche

Xiche Hu
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Positions

Associate Professor, Chemistry & Biochemistry , College of Natural Sciences and Mathematics

Contact Info

xiche.hu@utoledo.edu

selected publications

Article (Faculty180)
- 2021
  
  Aromatic Rings as Molecular Determinants for the Molecular Recognition of Protein Kinase Inhibitors. MOLECULES. 26.
- 2019
  
  TRAF6 Plays a Proviral Role in Tick-Borne Flavivirus Infection through Interaction with the NS3 Protease. iScience. 15:489-501.
- 2018
  
  Hyperconjugation Promotes Catalysis in a Pyridoxal 5 `-Phosphate-Dependent Enzyme. ACS CATALYSIS. 8:6733-6737.
- 2018
  
  Quantum Chemical Study of Molecular Recognition between Etravirine/Rilpivirine and the HIV-1 Reverse Transcriptase. Madridge Journal of Novel Drug Research. 1:25-34.
- 2017
  
  Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5-phosphate in aspartate aminotransferase. JOURNAL OF BIOLOGICAL CHEMISTRY. 292:5970-5980.
- 2017
  
  Ligand Binding: A Quantum Mechanics Analysis of the Biotin-Streptavidin Binding Forces. Trends in Physical Chemistry. 17:1-16.
- 2016
  
  Molecular Determinants for Recognition of Cell Surface Protein Receptor by Botulinum Neurotoxin B - A Quantum Chemical Analysis. SM Journal of Bioinformatics and Proteomics . 1:1005.
- 2011
  
  Creating Diverse Target-Binding Surfaces on FKBP12: Synthesis and Evaluation of a Rapamycin Analogue Library. ACS COMBINATORIAL SCIENCE. 13:486-495.
- 2009
  
  Thio-arylglycosides with various aglycon para-substituents: a probe for studying chemical glycosylation reactions. ORGANIC \& BIOMOLECULAR CHEMISTRY. 7:117-127.
- 2008
  
  Reaction of carbon monoxide with tri-tert-butylgallium: The first example of CO insertion into a gallium-carbon bond. INORGANICA CHIMICA ACTA. 361:3332-3337.
- 2006
  
  Molecular determinants for binding of ammonium ion in the ammonia transporter AmtB - A quantum chemical analysis. JOURNAL OF PHYSICAL CHEMISTRY A. 110:1375-1381.
- 2004
  
  Engineering the serine/threonine protein kinase Raf-1 to utilise an orthogonal analogue of ATP substituted at the N-6 position. FEBS LETTERS. 556:26-34.
- 2004
  
  Insight into the structural role of carotenoids in the Photosystem I: A quantum chemical analysis. BIOPHYSICAL JOURNAL. 86:3097-3111.
- 2004
  
  Molecular determinants for ATP-binding in proteins: A data mining and quantum chemical analysis. JOURNAL OF MOLECULAR BIOLOGY. 336:787-807.
- 2003
  
  Multiple intermolecular interaction modes of positively charged residues with adenine in ATP-binding proteins. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 125:14216-14217.
- 2003
  
  pi-pi stacking interactions in the peridinin-chlorophyll-protein of Amphidinium carterae. JOURNAL OF PHYSICAL CHEMISTRY B. 107:3963-3971.
- 2002
  
  A quantum chemistry study of binding carotenoids in the bacterial light-harvesting complexes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 124:8445-8451.
- 2002
  
  Photosynthetic apparatus of purple bacteria. QUARTERLY REVIEWS OF BIOPHYSICS. 35:1-62.
- 2002
  
  Quantum chemical study of pi-pi stacking interactions of the bacteriochlorophyll dimer in the photosynthetic reaction center of Rhodobacter sphaeroides. JOURNAL OF CHEMICAL PHYSICS. 117:1-4.
- 1998
  
  Architecture and mechanism of the light-harvesting apparatus of purple bacteria. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 95:5935-5941.
- 1998
  
  Electronic excitations in aggregates of bacteriochlorophylls. JOURNAL OF PHYSICAL CHEMISTRY B. 102:7640-7650.
- 1998
  
  Excitons and excitation transfer in the photosynthetic unit of purple bacteria. JOURNAL OF LUMINESCENCE. 76-7:310-321.
- 1998
  
  Model for the light-harvesting complex I (B875) of Rhodobacter sphaeroides. BIOPHYSICAL JOURNAL. 75:683-694.
- 1997
  
  How nature harvests sunlight. PHYSICS TODAY. 50:28-34.
- 1997
  
  Pigment organization and transfer of electronic excitation in the photosynthetic unit of purple bacteria. JOURNAL OF PHYSICAL CHEMISTRY B. 101:3854-3871.
- 1996
  
  The crystal structure of the light-harvesting complex II (B800-850) from Rhodospirillum molischianum. STRUCTURE. 4:581-597.
- 1995
  
  PREDICTING THE STRUCTURE OF THE LIGHT-HARVESTING COMPLEX-II OF RHODOSPIRILLUM-MOLISCHIANUM. PROTEIN SCIENCE. 4:1670-1682.
- 1994
  
  ANALYSIS OF DISSOCIATION TIMES AND FRAGMENTATION PATTERNS IN THE DECOMPOSITION OF HIGHLY EXCITED CLUSTERS. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS. 29:139-145.
- 1993
  
  ATOM CLUSTER INTERACTION POTENTIALS AND THERMAL COLLISION RATES. JOURNAL OF CHEMICAL PHYSICS. 99:2654-2660.
- 1993
  
  CLASSICAL TRAJECTORY SIMULATION OF THE CLUSTER ATOM ASSOCIATION REACTION I-ARN+I-]I2+NAR .2. DIFFUSION OF CAPTURED IODINE AND EVAPORATIVE COOLING OF I2. JOURNAL OF CHEMICAL PHYSICS. 99:9532-9546.
- 1993
  
  CLASSICAL TRAJECTORY SIMULATION OF THE CLUSTER-ATOM ASSOCIATION REACTION I-AR-N+I-]I-2+NAR.1. CAPTURE OF IODINE BY THE I(AR)12 CLUSTER. JOURNAL OF CHEMICAL PHYSICS. 98:8551-8559.
- 1993
  
  DEPENDENCE OF THE CHEMICAL-DYNAMICS OF INTERCLUSTER ASSOCIATION REACTIONS ON THE STRENGTH OF THE SOLUTE SOLVENT INTERMOLECULAR POTENTIAL. JOURNAL OF CHEMICAL PHYSICS. 98:7826-7837.
- 1992
  
  EFFECT OF SOLVATION ON THE DYNAMICS OF H+CH3 ASSOCIATION. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS. 25:57-65.
- 1992
  
  THE ROLE OF MICROSCOPIC SOLVATION IN THE ASSOCIATION REACTION I-AR12+I. JOURNAL OF CHEMICAL PHYSICS. 97:8805-8808.
- 1992
  
  USE OF MICROCLUSTERS TO SIMULATE CAGE, TRAPPING, AND CHAPERON EFFECTS IN ASSOCIATION REACTIONS. JOURNAL OF PHYSICAL CHEMISTRY. 96:7535-7546.
- 1991
  
  MODIFICATION OF THE DUCHOVIC-HASE-SCHLEGEL POTENTIAL-ENERGY FUNCTION FOR H+CH3-REVERSIBLE-CH4 - COMPARISON OF CANONICAL VARIATIONAL TRANSITION-STATE THEORY, TRAJECTORY, AND EXPERIMENTAL ASSOCIATION RATE CONSTANTS. JOURNAL OF CHEMICAL PHYSICS. 95:8073-8082.
- 1991
  
  VECTORIZATION OF THE GENERAL MONTE-CARLO CLASSICAL TRAJECTORY PROGRAM VENUS. JOURNAL OF COMPUTATIONAL CHEMISTRY. 12:1014-1024.
- 1989
  
  A SEMI-EMPIRICAL CANONICAL VARIATIONAL TRANSITION-STATE THEORY MODEL FOR ASSOCIATION REACTIONS WITHOUT POTENTIAL-ENERGY BARRIERS. CHEMICAL PHYSICS LETTERS. 156:115-118.
- 1989
  
  PROPERTIES OF CANONICAL VARIATIONAL TRANSITION-STATE THEORY FOR ASSOCIATION REACTIONS WITHOUT POTENTIAL-ENERGY BARRIERS. JOURNAL OF PHYSICAL CHEMISTRY. 93:6029-6038.
- 1988
  
  EFFECT OF ANHARMONICITY ON INTERMOLECULAR ENERGY-TRANSFER FROM HIGHLY VIBRATIONALLY EXCITED MOLECULES. JOURNAL OF PHYSICAL CHEMISTRY. 92:4040-4046.
Article (Web of Science)
- 2021
  
  Aromatic Rings as Molecular Determinants for the Molecular Recognition of Protein Kinase Inhibitors. MOLECULES. 26.
  Full Text via DOI: 10.3390/molecules26061776 PMID: 33810025
- 2019
  
  TRAF6 Plays a Proviral Role in Tick-Borne Flavivirus Infection through Interaction with the NS3 Protease. ISCIENCE. 15:489-+.
  Full Text via DOI: 10.1016/j.isci.2019.05.010 PMID: 31129244
- 2018
  
  Hyperconjugation Promotes Catalysis in a Pyridoxal 5 '-Phosphate-Dependent Enzyme. ACS CATALYSIS. 8:6733-6737.
  Full Text via DOI: 10.1021/acscatal.8b01911
- 2017
  
  Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5-phosphate in aspartate aminotransferase. JOURNAL OF BIOLOGICAL CHEMISTRY. 292:5970-5980.
  Full Text via DOI: 10.1074/jbc.M116.774588
- 2017
  
  Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5′-phosphate in aspartate aminotransferase. JOURNAL OF BIOLOGICAL CHEMISTRY. 292:5970-5980.
  Full Text via DOI: 10.1074/jbc.m116.774588
- 2011
  
  Creating Diverse Target-Binding Surfaces on FKBP12: Synthesis and Evaluation of a Rapamycin Analogue Library. ACS COMBINATORIAL SCIENCE. 13:486-495.
  Full Text via DOI: 10.1021/co200057n
- 2009
  
  Thio-arylglycosides with various aglycon para-substituents: a probe for studying chemical glycosylation reactions. ORGANIC & BIOMOLECULAR CHEMISTRY. 7:117-127.
  Full Text via DOI: 10.1039/b813048e
- 2008
  
  Reaction of carbon monoxide with tri-tert-butylgallium: The first example of CO insertion into a gallium-carbon bond. INORGANICA CHIMICA ACTA. 361:3332-3337.
  Full Text via DOI: 10.1016/j.ica.2007.11.021
- 2004
  
  Engineering the serine/threonine protein kinase Raf-1 to utilise an orthogonal analogue of ATP substituted at theN6position. FEBS LETTERS. 556:26-34.
  Full Text via DOI: 10.1016/s0014-5793(03)01352-8
- 2004
  
  Insight into the Structural Role of Carotenoids in the Photosystem I: A Quantum Chemical Analysis. BIOPHYSICAL JOURNAL. 86:3097-3111.
  Full Text via DOI: 10.1016/s0006-3495(04)74358-1
- 2003
  
  Multiple Intermolecular Interaction Modes of Positively Charged Residues with Adenine in ATP-Binding Proteins. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 125:14216-14217.
  Full Text via DOI: 10.1021/ja036096p
- 2003
  
  π−π Stacking Interactions in the Peridinin−Chlorophyll−Protein of Amphidinium carterae. JOURNAL OF PHYSICAL CHEMISTRY B. 107:3963-3971.
  Full Text via DOI: 10.1021/jp0276496
- 2002
  
  A Quantum Chemistry Study of Binding Carotenoids in the Bacterial Light-Harvesting Complexes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 124:8445-8451.
  Full Text via DOI: 10.1021/ja025618i
- 2002
  
  Quantum chemical study of π–π stacking interactions of the bacteriochlorophyll dimer in the photosynthetic reaction center of Rhodobacter sphaeroides. JOURNAL OF CHEMICAL PHYSICS. 117:1-4.
  Full Text via DOI: 10.1063/1.1487831
- 1998
  
  Architecture and mechanism of the light-harvesting apparatus of purple bacteria. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 95:5935-5941.
  Full Text via DOI: 10.1073/pnas.95.11.5935
- 1998
  
  Model for the Light-Harvesting Complex I (B875) of Rhodobacter sphaeroides. BIOPHYSICAL JOURNAL. 75:683-694.
  Full Text via DOI: 10.1016/s0006-3495(98)77558-7
- 1997
  
  How Nature Harvests Sunlight. Physics Today. 50:28-34.
  Full Text via DOI: 10.1063/1.881879
- 1997
  
  Pigment Organization and Transfer of Electronic Excitation in the Photosynthetic Unit of Purple Bacteria. JOURNAL OF PHYSICAL CHEMISTRY B. 101:3854-3871.
  Full Text via DOI: 10.1021/jp963777g
- 1996
  
  The crystal structure of the light-harvesting complex II (B800–850) from Rhodospirillum molischianum. STRUCTURE. 4:581-597.
  Full Text via DOI: 10.1016/s0969-2126(96)00063-9
- 1995
  
  Predicting the structure of the light-harvesting complex II ofrhodospirillum molischianum. PROTEIN SCIENCE. 4:1670-1682.
  Full Text via DOI: 10.1002/pro.5560040903
- 1993
  
  Atom–cluster interaction potentials and thermal collision rates. JOURNAL OF CHEMICAL PHYSICS. 99:2654-2660.
  Full Text via DOI: 10.1063/1.465228
- 1993
  
  Classical trajectory simulation of the cluster–atom association reaction I–Arn+I→I2+nAr. II. Diffusion of captured iodine and evaporative cooling of I2. JOURNAL OF CHEMICAL PHYSICS. 99:9532-9546.
  Full Text via DOI: 10.1063/1.465487
- 1992
  
  Effect of solvation on the dynamics of H + CH3 association. The European Physical Journal D - Atomic, Molecular and Optical Physics. 25:57-65.
  Full Text via DOI: 10.1007/bf01437520
- 1991
  
  Modification of the Duchovic–Hase–Schlegel potential energy function for H+CH3↔CH4. Comparison of canonical variational transition state theory, trajectory, and experimental association rate constants. JOURNAL OF CHEMICAL PHYSICS. 95:8073-8082.
  Full Text via DOI: 10.1063/1.461288
- 1991
  
  Vectorization of the general Monte Carlo classical trajectory program VENUS. Journal of Computational Chemistry. 12:1014-1024.
  Full Text via DOI: 10.1002/jcc.540120814
- 1989
  
  A semi-empirical canonical variational transition state theory model for association reactions without potential energy barriers. Chemical Physics Letters. 156:115-118.
  Full Text via DOI: 10.1016/0009-2614(89)87092-7
- 1989
  
  Properties of canonical variational transition state theory for association reactions without potential energy barriers. The Journal of Physical Chemistry. 93:6029-6038.
  Full Text via DOI: 10.1021/j100353a020
- 1988
  
  Effect of anharmonicity on intermolecular energy transfer from highly vibrationally excited molecules. The Journal of Physical Chemistry. 92:4040-4046.
  Full Text via DOI: 10.1021/j100325a011
Lecture or Panel Discussion (Faculty180)
- 2018
  
  High Level Quantum Chemical Calculation of Intermolecular Interactions and Its Application to Molecular Recognition of FDA-Approved Drugs in Proteins. Southern University of Science and Technology, China, Department of Chemistry.
- 2018
  
  High Level Quantum Chemical Calculation of Intermolecular Interactions and Its Application to Molecular Recognition of FDA-Approved Drugs in Proteins. City University of Hong Kong, Department of Physics.
Letter (Web of Science)
- 1992
  
  The role of microscopic solvation in the association reaction I–Ar12+I. JOURNAL OF CHEMICAL PHYSICS. 8805-8808.
  Full Text via DOI: 10.1063/1.463351
Meeting Abstract (Web of Science)
- 2003
  
  Modeling the structure of the NifEN complex, a putative scaffold for the biosynthesis of the FeMo-cofactor of nitrogenase. JOURNAL OF INORGANIC BIOCHEMISTRY. 78.
  Full Text via DOI: 10.1016/s0162-0134(03)80537-8
Presentation (Faculty180)
- 2018
  
  High Level Quantum Chemical Calculation of Intermolecular Interactions and Its Application to Molecular Recognition of Drugs in Proteins
Record Review (Web of Science)
- 2002
  
  Photosynthetic apparatus of purple bacteria. Quarterly Reviews of Biophysics. 1-62.
  Full Text via DOI: 10.1017/s0033583501003754
Review Article (Web of Science)
- 2004
  
  Molecular Determinants for ATP-binding in Proteins: A Data Mining and Quantum Chemical Analysis. JOURNAL OF MOLECULAR BIOLOGY. 787-807.
  Full Text via DOI: 10.1016/j.jmb.2003.12.056
- 1993
  
  Dependence of the chemical dynamics of intercluster association reactions on the strength of the solute–solvent intermolecular potential. JOURNAL OF CHEMICAL PHYSICS. 7826-7837.
  Full Text via DOI: 10.1063/1.464590
- 1992
  
  Use of microclusters to simulate cage, trapping, and chaperon effects in association reactions. The Journal of Physical Chemistry. 7535-7546.
  Full Text via DOI: 10.1021/j100198a012

full name

Xiche Hu

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