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Rui Lai
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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
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
QuanPol: A full spectrum and seamless QM/MM program
NM Thellamurege, D Si, F Cui, H Zhu, R Lai, H Li
Journal of computational chemistry 34 (32), 2816-2833, 2013
522013
Fluorogenic protein labeling using a genetically encoded unstrained alkene
X Shang, X Song, C Faller, R Lai, H Li, R Cerny, W Niu, J Guo
Chemical science 8 (2), 1141-1145, 2017
492017
The 8-silyloxyquinoline scaffold as a versatile platform for the sensitive detection of aqueous fluoride
X Zhou, R Lai, H Li, CI Stains
Analytical chemistry 87 (8), 4081-4086, 2015
442015
Improved Photoinduced Fluorogenic Alkene–Tetrazole Reaction for Protein Labeling
X Shang, R Lai, X Song, H Li, W Niu, J Guo
Bioconjugate chemistry 28 (11), 2859-2864, 2017
272017
Composition and charge state influence on the ion-neutral collision cross sections of protonated N-linked glycopeptides: an experimental and theoretical deconstruction of …
AS Gelb, R Lai, H Li, ED Dodds
Analyst 144 (19), 5738-5747, 2019
182019
Molecular dynamics simulation of ion mobility in gases
R Lai, ED Dodds, H Li
The Journal of chemical physics 148 (6), 2018
172018
Hydrogen Abstraction of Camphor Catalyzed by Cytochrome P450cam: A QM/MM Study
R Lai, H Li
The Journal of Physical Chemistry B 120 (48), 12312-12320, 2016
142016
Implications for an Imidazole-2-yl Carbene Intermediate in the Rhodanase-Catalyzed C–S Bond Formation Reaction of Anaerobic Ergothioneine Biosynthesis
R Cheng, R Lai, C Peng, J Lopez, Z Li, N Naowarojna, K Li, C Wong, ...
ACS catalysis 11 (6), 3319-3334, 2021
122021
Single-step replacement of an unreactive C–H bond by a C–S bond using polysulfide as the direct sulfur source in the anaerobic ergothioneine biosynthesis
R Cheng, L Wu, R Lai, C Peng, N Naowarojna, W Hu, X Li, SA Whelan, ...
ACS catalysis 10 (16), 8981-8994, 2020
122020
Catalytic mechanism of amyloid-β peptide degradation by insulin degrading enzyme: insights from quantum mechanics and molecular mechanics style Møller–Plesset Second order …
R Lai, WJ Tang, H Li
Journal of chemical information and modeling 58 (9), 1926-1934, 2018
92018
How to stabilize carbenes in enzyme active sites without metal ions
R Lai, Q Cui
Journal of the American Chemical Society 144 (45), 20739-20751, 2022
62022
Insights into How NH4+ Ions Enhance the Activity of Dimeric G-Quadruplex/Hemin DNAzyme
W Zhou, R Lai, Y Cheng, Y Bao, W Miao, X Cao, G Jia, G Li, C Li
ACS Catalysis 13 (7), 4330-4338, 2023
52023
Differences in the Nature of the Phosphoryl Transfer Transition State in Protein Phosphatase 1 and Alkaline Phosphatase: Insights from QM Cluster Models
R Lai, Q Cui
The Journal of Physical Chemistry B 124 (42), 9371-9384, 2020
52020
Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+ U model on nickel coordination …
S Stepanovic, R Lai, M Elstner, M Gruden, P Garcia-Fernandez, Q Cui
Physical Chemistry Chemical Physics 22 (46), 27084-27095, 2020
52020
What Does the Brønsted Slope Measure in the Phosphoryl Transfer Transition State?
R Lai, Q Cui
ACS catalysis 10 (23), 13932-13945, 2020
42020
A Reactive Force Field for Molecular Dynamics Simulations of Glucose in Aqueous Solution
H Cui, R Lai, S Yuan, C Liao, A Wang, G Li
Journal of Chemical Theory and Computation 19 (13), 4286-4298, 2023
22023
One metal two tasks: Reentering the catalytic ending PdII-H for the relay-catalytic cycle for dicarbonylation of amines
CS Kuai, BH Teng, R Lai, Y Zhao, G Li, XF Wu
Journal of Catalysis 426, 368-375, 2023
12023
Development and Application of Combined Quantum Mechanical and Molecular Mechanical Methods
R Lai
12014
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