Hui Li
Hui Li
Department of Chemistry, University of Nebraska-Lincoln
Bekræftet mail på unlserve.unl.edu
TitelCiteret afÅr
Very fast empirical prediction and rationalization of protein pKa values
H Li, AD Robertson, JH Jensen
Proteins: Structure, Function, and Bioinformatics 61 (4), 704-721, 2005
16822005
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, ...
Nucleic acids research 35 (suppl_2), W522-W525, 2007
12022007
Energy decomposition analysis of covalent bonds and intermolecular interactions
P Su, H Li
The Journal of chemical physics 131 (1), 014102, 2009
6482009
The effective fragment potential: a general method for predicting intermolecular interactions
MS Gordon, L Slipchenko, H Li, JH Jensen
Annual reports in computational chemistry 3, 177-193, 2007
1872007
Determinants of the relative reduction potentials of type-1 copper sites in proteins
H Li, SP Webb, J Ivanic, JH Jensen
Journal of the American Chemical Society 126 (25), 8010-8019, 2004
1392004
Prediction and rationalization of protein p K a values using QM and QM/MM methods
JH Jensen, H Li, AD Robertson, PA Molina
The Journal of Physical Chemistry A 109 (30), 6634-6643, 2005
1282005
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
H Li, JH Jensen
Journal of computational chemistry 25 (12), 1449-1462, 2004
1282004
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
DG Fedorov, K Kitaura, H Li, JH Jensen, MS Gordon
Journal of computational chemistry 27 (8), 976-985, 2006
1162006
Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface
H Li, CS Pomelli, JH Jensen
Theoretical Chemistry Accounts 109 (2), 71-84, 2003
1122003
The prediction of protein p K a's using QM/MM: the p K a of lysine 55 in turkey ovomucoid third domain
H Li, AW Hains, JE Everts, AD Robertson, JH Jensen
The Journal of Physical Chemistry B 106 (13), 3486-3494, 2002
1002002
The determinants of carboxyl pKa values in turkey ovomucoid third domain
H Li, AD Robertson, JH Jensen
Proteins: Structure, Function, and Bioinformatics 55 (3), 689-704, 2004
992004
Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy
H Li, JH Jensen
Theoretical Chemistry Accounts 107 (4), 211-219, 2002
932002
Charge transfer interaction in the effective fragment potential method
H Li, MS Gordon, JH Jensen
The Journal of chemical physics 124 (21), 214108, 2006
832006
Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas
P Su, H Li
The Journal of chemical physics 130 (7), 074109, 2009
682009
Excited state geometry of photoactive yellow protein chromophore: A combined conductorlike polarizable continuum model and time-dependent density functional study
Y Wang, H Li
The Journal of chemical physics 133 (3), 034108, 2010
612010
Gradients of the polarization energy in the effective fragment potential method
H Li, HM Netzloff, MS Gordon
The Journal of chemical physics 125 (19), 194103, 2006
582006
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
H Li, DG Fedorov, T Nagata, K Kitaura, JH Jensen, MS Gordon
Journal of computational chemistry 31 (4), 778-790, 2010
502010
Intermolecular interaction in water hexamer
Y Chen, H Li
The Journal of Physical Chemistry A 114 (43), 11719-11724, 2010
422010
Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method
T Nagata, DG Fedorov, H Li, K Kitaura
The Journal of chemical physics 136 (20), 204112, 2012
402012
Nebraska Red: a phosphinate-based near-infrared fluorophore scaffold for chemical biology applications
X Zhou, R Lai, JR Beck, H Li, CI Stains
Chemical Communications 52 (83), 12290-12293, 2016
382016
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Artikler 1–20