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Rae(Rui) Qi
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Polarizable force fields for biomolecular simulations: Recent advances and applications
Z Jing, C Liu, SY Cheng, R Qi, BD Walker, JP Piquemal, P Ren
Annual Review of biophysics 48, 371-394, 2019
3232019
General model for treating short-range electrostatic penetration in a molecular mechanics force field
Q Wang, JA Rackers, C He, R Qi, C Narth, L Lagardere, N Gresh, ...
Journal of chemical theory and computation 11 (6), 2609-2618, 2015
1142015
Many-body effect determines the selectivity for Ca2+ and Mg2+ in proteins
Z Jing, C Liu, R Qi, P Ren
Proceedings of the National Academy of Sciences 115 (32), E7495-E7501, 2018
812018
Synthesis of 2-(Trifluoromethyl)oxazoles from β-Monosubstituted Enamines via PhI(OCOCF3)2-Mediated Trifluoroacetoxylation and Cyclization
F Zhao, X Liu, R Qi, D Zhang-Negrerie, J Huang, Y Du, K Zhao
The Journal of Organic Chemistry 76 (24), 10338-10344, 2011
682011
Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field
Z Jing, R Qi, C Liu, P Ren
The Journal of chemical physics 147 (16), 2017
582017
DNA repair enzymes ALKBH2, ALKBH3, and AlkB oxidize 5-methylcytosine to 5-hydroxymethylcytosine, 5-formylcytosine and 5-carboxylcytosine in vitro
K Bian, SAP Lenz, Q Tang, F Chen, R Qi, M Jost, CL Drennan, ...
Nucleic acids research 47 (11), 5522-5529, 2019
542019
Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
DR Bell, R Qi, Z Jing, JY Xiang, C Mejias, MJ Schnieders, JW Ponder, ...
Physical Chemistry Chemical Physics 18 (44), 30261-30269, 2016
522016
United polarizable multipole water model for molecular mechanics simulation
R Qi, LP Wang, Q Wang, VS Pande, P Ren
The Journal of chemical physics 143 (1), 2015
432015
General van der Waals potential for common organic molecules
R Qi, Q Wang, P Ren
Bioorganic & medicinal chemistry 24 (20), 4911-4919, 2016
372016
Capturing many-body interactions with classical dipole induction models
C Liu, R Qi, Q Wang, JP Piquemal, P Ren
Journal of chemical theory and computation 13 (6), 2751-2761, 2017
292017
Elucidating the phosphate binding mode of phosphate-binding protein: the critical effect of buffer solution
R Qi, Z Jing, C Liu, JP Piquemal, KN Dalby, P Ren
The Journal of Physical Chemistry B 122 (24), 6371-6376, 2018
272018
A Highly Stereoselective Addition of Lithiated Ynamides to Ellman–Davis Chiral N-tert-Butanesulfinyl Imines
XN Wang, RP Hsung, R Qi, SK Fox, MC Lv
Organic letters 15 (10), 2514-2517, 2013
272013
A convenient synthesis of γ-amino-ynamides via additions of lithiated ynamides to aryl imines; observation of an Aza-Meyer–Schuster rearrangement
R Qi, XN Wang, KA DeKorver, Y Tang, CC Wang, Q Li, H Li, MC Lv, Q Yu, ...
Synthesis 45 (13), 1749-1758, 2013
212013
Molecular dynamics study of the hybridization between RNA and modified oligonucleotides
Z Jing, R Qi, M Thibonnier, P Ren
Journal of chemical theory and computation 15 (11), 6422-6432, 2019
162019
Computational and experimental studies of inhibitor Design for Aldolase A
R Qi, B Walker, Z Jing, M Yu, G Stancu, R Edupuganti, KN Dalby, P Ren
The Journal of Physical Chemistry B 123 (28), 6034-6041, 2019
102019
Synthesis of de Novo Chiral γ-Amino-Ynamides Using Lithiated Ynamides. Observation of a Unique 5-Endo-Dig Cyclization with an Inversion of S-Center
XN Wang, RP Hsung, SK Fox, MC Lv, R Qi
Heterocycles 88 (2), 1233, 2014
102014
Genetic and Epigenetic Biomarkers Related to 2-Oxoglutarate/Fe (II)-Dependent Oxygenases and Implications for Disease and Toxicology
J Wang, R Qi, H Li, C Christov, N Lehnert, D Li
Biomarkers in Toxicology, 323-349, 2023
12023
Sequence Dependent Repair of 1,N6-Ethenoadenine by DNA Repair Enzymes ALKBH2, ALKBH3, and AlkB
R Qi, K Bian, F Chen, Q Tang, X Zhou, D Li
Molecules 26 (17), 5285, 2021
12021
Stable Interstrand Cross-Links Generated from the Repair of 1,N6-Ethenoadenine in DNA by α-Ketoglutarate/Fe(II)-Dependent Dioxygenase ALKBH2
J Wang, NA Takyi, YC Hsiao, Q Tang, YT Chen, CW Liu, J Ma, R Qi, ...
Journal of the American Chemical Society, 2024
2024
Effect of sequence context on 1, N6-ethenoadenine repair by the AlkB family DNA repair enzymes
R Qi, K Bian, Q Tang, F Chen, D Li
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
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