Hui Li

  • 4671 Citations
  • 25 h-Index
20022018
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Research Output 2002 2018

  • 4671 Citations
  • 25 h-Index
  • 47 Article
  • 1 Chapter
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Article
2018
1 Citation (Scopus)
Insulysin
Molecular mechanics
Quantum theory
Insulin
mechanic
3 Citations (Scopus)

Molecular dynamics simulation of ion mobility in gases

Lai, R., Dodds, E. D. & Li, H., Feb 14 2018, In : Journal of Chemical Physics. 148, 6, 064109.

Research output: Contribution to journalArticle

Molecular dynamics
Gases
Ions
molecular dynamics
buffers

Quantum Chemical Study of the Redox Potential of the Co(OH2)6 2+/3+ Couple and the Singlet-Quintet Gibbs Energy Difference of the Co(OH2)6 3+ Ion

Rotzinger, F. P. & Li, H., Aug 20 2018, In : Inorganic Chemistry. 57, 16, p. 10122-10127 6 p.

Research output: Contribution to journalArticle

Gibbs free energy
Ions
Molecular mechanics
Quantum theory
Vibrational spectra
2017
17 Citations (Scopus)

Chemoselective Alteration of Fluorophore Scaffolds as a Strategy for the Development of Ratiometric Chemodosimeters

Zhou, X., Lesiak, L., Lai, R., Beck, J. R., Zhao, J., Elowsky, C. G., Li, H. & Stains, C. I., Jan 1 2017, In : Angewandte Chemie - International Edition. 56, 15, p. 4197-4200 4 p.

Research output: Contribution to journalArticle

Fluorophores
Scaffolds
Sensors
Xanthenes
Functional groups
27 Citations (Scopus)

Fluorogenic protein labeling using a genetically encoded unstrained alkene

Shang, X., Song, X., Faller, C., Lai, R. Y., Li, H., Cerny, R., Niu, W. & Guo, J., Jan 1 2017, In : Chemical Science. 8, 2, p. 1141-1145 5 p.

Research output: Contribution to journalArticle

Styrene
Alkenes
Labeling
Amber
Protein folding
7 Citations (Scopus)

Improved Photoinduced Fluorogenic Alkene-Tetrazole Reaction for Protein Labeling

Shang, X., Lai, R., Song, X., Li, H., Niu, W. & Guo, J., Nov 15 2017, In : Bioconjugate Chemistry. 28, 11, p. 2859-2864 6 p.

Research output: Contribution to journalArticle

Alkenes
Labeling
Olefins
Styrene
Proteins
2016
12 Citations (Scopus)

Computational Approach for Studying Optical Properties of DNA Systems in Solution

Nørby, M. S., Steinmann, C., Olsen, J. M. H., Li, H. & Kongsted, J., Oct 11 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 5050-5057 8 p.

Research output: Contribution to journalArticle

DNA
deoxyribonucleic acid
Optical properties
optical properties
embedding
2 Citations (Scopus)

Hydrogen Abstraction of Camphor Catalyzed by Cytochrome P450cam: A QM/MM Study

Lai, R. & Li, H., Dec 8 2016, In : Journal of Physical Chemistry B. 120, 48, p. 12312-12320 9 p.

Research output: Contribution to journalArticle

Camphor 5-Monooxygenase
Camphor
camphor
cytochromes
Cytochromes
40 Citations (Scopus)

Nebraska Red: A phosphinate-based near-infrared fluorophore scaffold for chemical biology applications

Zhou, X., Lai, R., Beck, J. R., Li, H. & Stains, C. I., Jan 1 2016, In : Chemical Communications. 52, 83, p. 12290-12293 4 p.

Research output: Contribution to journalArticle

Fluorophores
Scaffolds (biology)
Coloring Agents
Dyes
Infrared radiation
2015
25 Citations (Scopus)

The 8-silyloxyquinoline scaffold as a versatile platform for the sensitive detection of aqueous fluoride

Zhou, X., Lai, R., Li, H. & Stains, C. I., Apr 21 2015, In : Analytical chemistry. 87, 8, p. 4081-4086 6 p.

Research output: Contribution to journalArticle

Fluorides
Scaffolds
Sensors
8-silyloxyquinoline
Drinking Water
2014
2 Citations (Scopus)

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

Thellamurege, N. M., Si, D., Cui, F. & Li, H., May 7 2014, In : Journal of Chemical Physics. 140, 17, 174115.

Research output: Contribution to journalArticle

Solvation
Surface charge
solvation
perturbation theory
dipoles
2013
6 Citations (Scopus)

Mean field QM/MM method: Average position approximation

Cui, F. & Li, H., May 7 2013, In : Journal of Chemical Physics. 138, 17, 174114.

Research output: Contribution to journalArticle

Wave functions
Molecular dynamics
Polarization
Sampling
Computer simulation
20 Citations (Scopus)

Quan Pol: A full spectrum and seamless QM/MM program

Thellamurege, N. M., Si, D., Cui, F., Zhu, H., Lai, R. & Li, H., Dec 15 2013, In : Journal of Computational Chemistry. 34, 32, p. 2816-2833 18 p.

Research output: Contribution to journalArticle

Solvation
Surface charge
Density functional theory
Molecular dynamics
Force Field
5 Citations (Scopus)

Quantum mechanical/molecular mechanical/continuum style solvation model: Time-dependent density functional theory

Thellamurege, N. M., Cui, F. & Li, H., Aug 28 2013, In : Journal of Chemical Physics. 139, 8, 084106.

Research output: Contribution to journalArticle

Solvation
Surface charge
Excited states
Discrete Fourier transforms
Ground state
16 Citations (Scopus)

Solvent electronic polarization effects on Na+-Na+ and Cl--Cl- pair associations in aqueous solution

Choi, C. H., Re, S., Rashid, M. H. O., Li, H., Feig, M. & Sugita, Y., Aug 8 2013, In : Journal of Physical Chemistry B. 117, 31, p. 9273-9279 7 p.

Research output: Contribution to journalArticle

Molecular dynamics
Polarization
molecular dynamics
aqueous solutions
polarization
2012
37 Citations (Scopus)

Analytic gradient for second order Moller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

Nagata, T., Fedorov, D. G., Li, H. & Kitaura, K., May 28 2012, In : Journal of Chemical Physics. 136, 20, 204112.

Research output: Contribution to journalArticle

Pulse code modulation
Molecular orbitals
molecular orbitals
perturbation theory
fragments
12 Citations (Scopus)

Note: FixSol solvation model and FIXPVA2 tessellation scheme

Thellamurege, N. M. & Li, H., Dec 28 2012, In : Journal of Chemical Physics. 137, 24, 246101.

Research output: Contribution to journalArticle

Solvation
solvation
Surface charge
field theory (physics)
Molecular dynamics
2011
9 Citations (Scopus)
Switching functions
Acetone
Ground state
field theory (physics)
Molecular dynamics
10 Citations (Scopus)
Adenine
perturbation theory
Gases
adenines
continuums
2010
20 Citations (Scopus)
field theory (physics)
Density functional theory
dipoles
density functional theory
gradients
40 Citations (Scopus)

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Li, H., Fedorov, D. G., Nagata, T., Kitaura, K., Jensen, J. H. & Gordon, M. S., Mar 2010, In : Journal of Computational Chemistry. 31, 4, p. 778-790 13 p.

Research output: Contribution to journalArticle

Continuum Model
Molecular orbitals
Fragment
Gradient
Energy
59 Citations (Scopus)
Chromophores
Excited states
chromophores
Potential energy surfaces
Gases
37 Citations (Scopus)

Intermolecular interaction in water hexamer

Chen, Y. & Li, H., Nov 4 2010, In : Journal of Physical Chemistry A. 114, 43, p. 11719-11724 6 p.

Research output: Contribution to journalArticle

Boats
Molecular orbitals
Decomposition
Water
Exchange interactions
3 Citations (Scopus)

Protonation of Type-1 Cu bound histidines: a quantum chemical study

Su, P. & Hul, L. I., Jan 18 2010, In : Inorganic Chemistry. 49, 2, p. 435-444 10 p.

Research output: Contribution to journalArticle

histidine
Protonation
Histidine
Solvation
Molecules
2009
64 Citations (Scopus)
Potential energy surfaces
Solvation
solvation
Screening
screening
594 Citations (Scopus)

Energy decomposition analysis of covalent bonds and intermolecular interactions

Su, P. & Li, H., Jul 20 2009, In : Journal of Chemical Physics. 131, 1, 014102.

Research output: Contribution to journalArticle

Covalent bonds
covalent bonds
Electrostatics
Polarization
Hydrofluoric Acid
12 Citations (Scopus)

Heterogeneous conductorlike solvation model

Si, D. & Li, H., Jan 1 2009, In : Journal of Chemical Physics. 131, 4, 044123.

Research output: Contribution to journalArticle

Solvation
solvation
gradients
Potential energy surfaces
optimization
12 Citations (Scopus)

Quantum chemical calculation of type-1 cu reduction potential: Ligand interaction and solvation effect

Si, D. & Li, H., Nov 19 2009, In : Journal of Physical Chemistry A. 113, 46, p. 12979-12987 9 p.

Research output: Contribution to journalArticle

Solvation
solvation
Ligands
ligands
Plastocyanin
28 Citations (Scopus)
Solvation
solvation
continuums
gradients
dipoles
11 Citations (Scopus)
Potential energy surfaces
cavitation flow
Cavitation
Free energy
potential energy
2008
35 Citations (Scopus)

Cation-cation π-π stacking in small ionic clusters of 1,2,4-triazolium

Li, H., Boatz, J. A. & Gordon, M. S., Jan 16 2008, In : Journal of the American Chemical Society. 130, 2, p. 392-393 2 p.

Research output: Contribution to journalArticle

Cations
Positive ions
Chlorides
Anions
Negative ions
2007
1006 Citations (Scopus)

PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations

Dolinsky, T. J., Czodrowski, P., Li, H., Nielsen, J. E., Jensen, J. H., Klebe, G. & Baker, N. A., Jul 1 2007, In : Nucleic acids research. 35, SUPPL.2, p. W522-W525

Research output: Contribution to journalArticle

Molecular Structure
Ligands
Protein Stability
Computational Biology
Static Electricity
30 Citations (Scopus)
Quantum theory
quantum mechanics
fragments
Polarization
continuums
2006
58 Citations (Scopus)

Charge transfer interaction in the effective fragment potential method

Li, H., Gordon, M. S. & Jensen, J. H., Jun 7 2006, In : Journal of Chemical Physics. 124, 21, 214108.

Research output: Contribution to journalArticle

Charge transfer
charge transfer
fragments
interactions
Molecular orbitals
16 Citations (Scopus)

Gradients of the exchange-repulsion energy in the general effective fragment potential method

Li, H. & Gordon, M. S., May 1 2006, In : Theoretical Chemistry Accounts. 115, 5, p. 385-390 6 p.

Research output: Contribution to journalArticle

Molecular dynamics
fragments
gradients
evaluation
energy
44 Citations (Scopus)

Gradients of the polarization energy in the effective fragment potential method

Li, H., Netzloff, H. M. & Gordon, M. S., Dec 12 2006, In : Journal of Chemical Physics. 125, 19, 194103.

Research output: Contribution to journalArticle

fragments
Polarization
gradients
polarization
Switching functions
31 Citations (Scopus)

Modeling styrene-styrene interactions

Adamovic, I., Li, H., Lamm, M. H. & Gordon, M. S., Jan 19 2006, In : Journal of Physical Chemistry A. 110, 2, p. 519-525 7 p.

Research output: Contribution to journalArticle

Styrene
styrenes
Dimers
dimers
Benzene
106 Citations (Scopus)

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Fedorov, D. G., Kitaura, K., Li, H., Jensen, J. H. & Gordon, M. S., Jun 1 2006, In : Journal of Computational Chemistry. 27, 8, p. 976-985 10 p.

Research output: Contribution to journalArticle

Continuum Model
Molecular orbitals
Fragment
Solvation
Helix
2005
105 Citations (Scopus)

Prediction and rationalization of protein pK a values using QM and QM/MM methods

Jensen, J. H., Li, H., Robertson, A. D. & Molina, P. A., Aug 4 2005, In : Journal of Physical Chemistry A. 109, 30, p. 6634-6643 10 p.

Research output: Contribution to journalArticle

Quantum theory
quantum mechanics
proteins
predictions
Proteins
1383 Citations (Scopus)

Very fast empirical prediction and rationalization of protein pK a values

Li, H., Robertson, A. D. & Jensen, J. H., Dec 1 2005, In : Proteins: Structure, Function and Genetics. 61, 4, p. 704-721 18 p.

Research output: Contribution to journalArticle

Proteins
Histidine
Lysine
Cysteine
Computer program listings
2004
114 Citations (Scopus)

Determinants of the relative reduction potentials of type-1 copper sites in proteins

Li, H., Webb, S. P., Ivanic, J. & Jensen, J. H., Jun 30 2004, In : Journal of the American Chemical Society. 126, 25, p. 8010-8019 10 p.

Research output: Contribution to journalArticle

Laccase
Copper
Ceruloplasmin
Ligands
Proteins
111 Citations (Scopus)
Tessellation
Pulse code modulation
Continuum Model
Gradient
Potential Energy Surface
77 Citations (Scopus)

The Determinants of Carboxyl pKa Values in Turkey Ovomucoid Third Domain

Li, H., Robertson, A. D. & Jensen, J. H., May 15 2004, In : Proteins: Structure, Function and Genetics. 55, 3, p. 689-704 16 p.

Research output: Contribution to journalArticle

Ovomucin
Hydrogen bonds
Hydrogen
Proteins
Serine Proteinase Inhibitors
2003
89 Citations (Scopus)

Continuum solvation of large molecules described by QM/MM: A semi-iterative implementation of the PCM/EFP interface

Li, H., Pomelli, C. S. & Jensen, J. H., Mar 1 2003, In : Theoretical Chemistry Accounts. 109, 2, p. 71-84 14 p.

Research output: Contribution to journalArticle

Pulse code modulation
Solvation
solvation
inversions
continuums
8 Citations (Scopus)

Intraprotein Electrostatics Derived from First Principles: Divide-and-Conquer Approaches for QM/MM Calculations

Molina, P. A., Li, H. & Jensen, J. H., Dec 1 2003, In : Journal of Computational Chemistry. 24, 16, p. 1971-1979 9 p.

Research output: Contribution to journalArticle

Divide and conquer
First-principles
Electrostatics
Charge
Force Field
2002
70 Citations (Scopus)

Partial Hessian vibrational analysis: The localization of the molecular vibrational energy and entropy

Li, H. & Jensen, J. H., Dec 1 2002, In : Theoretical Chemistry Accounts. 107, 4, p. 211-219 9 p.

Research output: Contribution to journalArticle

Chemical reactions
chemical reactions
Entropy
entropy
Deprotonation
80 Citations (Scopus)

The prediction of protein pKa's using QM/MM: The pKa of lysine 55 in turkey ovomucoid third domain

Li, H., Hains, A. W., Everts, J. E., Robertson, A. D. & Jensen, J. H., Apr 4 2002, In : Journal of Physical Chemistry B. 106, 13, p. 3486-3494 9 p.

Research output: Contribution to journalArticle

Ovomucin
lysine
Quantum theory
Boltzmann equation
Lysine