Takip et
Hui Li
Hui Li
Department of Chemistry, University of Nebraska-Lincoln
unlserve.unl.edu üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
22402005
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
19802007
Energy decomposition analysis of covalent bonds and intermolecular interactions
P Su, H Li
The Journal of chemical physics 131 (1), 014102, 2009
10272009
Recent developments in the general atomic and molecular electronic structure system
GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ...
The Journal of Chemical Physics 152 (15), 154102, 2020
8582020
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
2582007
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
1782004
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
1732004
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
1692006
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
1512005
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
1392002
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
1322016
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
1282003
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
1142002
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
1102004
Charge transfer interaction in the effective fragment potential method
H Li, MS Gordon, JH Jensen
The Journal of chemical physics 124 (21), 214108, 2006
1092006
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
922009
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
742010
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
732010
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
692006
Chemoselective Alteration of Fluorophore Scaffolds as a Strategy for the Development of Ratiometric Chemodosimeters
X Zhou, L Lesiak, R Lai, JR Beck, J Zhao, CG Elowsky, H Li, CI Stains
Angewandte Chemie International Edition 56 (15), 4197-4200, 2017
632017
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20