Rae(Rui) Qi
Cited by
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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
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
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
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
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), 161733, 2017
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
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), 014504, 2015
General van der Waals potential for common organic molecules
R Qi, Q Wang, P Ren
Bioorganic & medicinal chemistry 24 (20), 4911-4919, 2016
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
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
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
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
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
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
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
Computational studies of protein-ligand recognition
R Qi
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