Articles with public access mandates - Qiang CuiLearn more
Not available anywhere: 20
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a …
Y Yang, H Yu, DM York, Q Cui, M Elstner
J. Phys Chem. A 111, 10861-10873, 2007
Mandates: German Research Foundation
Dynamics and number of trans-SNARE complexes determine nascent fusion pore properties
H Bao, D Das, NA Courtney, Y Jiang, JS Briguglio, X Lou, D Roston, ...
Nature 554 (7691), 260-263, 2018
Mandates: US National Institutes of Health, Howard Hughes Medical Institute, Human …
First-Principles United Atom Force Field for the Ionic Liquid BMIM+ BF4–: An Alternative to Charge Scaling
CY Son, JG McDaniel, JR Schmidt, Q Cui, A Yethiraj
The Journal of Physical Chemistry, B 120 (14), 3560-3568, 2016
Mandates: US National Science Foundation, US Department of Energy
UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity
LG Samuel O Odoh, Gary D Bondarevsky, Jason Karpus, Qiang Cui, Chuan He ...
Journal of the American Chemical Society 136 (50), 17484-17494, 2014
Mandates: US Department of Energy
Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies
Q Cui, R Hernandez, SE Mason, T Frauenheim, JA Pedersen, F Geiger
Journal of Physical Chemistry B 120 (30), 7297-7306, 2016
Mandates: US National Science Foundation
Predicting the Structure-Activity Relationship of Hydroxyapatite-binding Peptides by Enhanced-sampling Molecular Simulation.
W Zhao, Z Xu, Q Cui, N Sahai
Langmuir 32, 7009-7022, 2016
Mandates: US National Science Foundation
A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set
JW Bennett, BG Hudson, IK Metz, D Liang, S Spurgeon, Q Cui, SE Mason
Computational materials science 170, 109137, 2019
Mandates: US National Science Foundation
Multiple pathways and time scales for conformational transitions in apo-adenylate kinase
Y Zheng, Q Cui
Journal of Chemical Theory and Computation 14 (3), 1716-1726, 2018
Mandates: US National Science Foundation, US Department of Defense
Quantum mechanical/molecular mechanical studies of zinc hydrolases
D Xu, Q Cui, H Guo
International Reviews in Physical Chemistry 33 (1), 1-41, 2014
Mandates: US National Institutes of Health
Essence of small molecule-mediated control of hydroxyapatite growth: free energy calculations of amino acid side chain analogues
Z Xu, Q Wei, W Zhao, Q Cui, N Sahai
The Journal of Physical Chemistry C 122 (8), 4372-4380, 2018
Mandates: US National Science Foundation, National Natural Science Foundation of China
Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules
ZL Cai, P Lopez, JR Reimers, Q Cui, M Elstner
The Journal of Physical Chemistry A 111 (26), 5743-5750, 2007
Mandates: German Research Foundation
Conformational features of Ras: Key hydrogen-bonding interactions of Gln61 in the intermediate state during GTP hydrolysis
J Zeng, J Weng, Y Zhang, F Xia, Q Cui, X Xu
The Journal of Physical Chemistry B 125 (31), 8805-8813, 2021
Mandates: US National Institutes of Health, National Natural Science Foundation of China
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process
Y Xiong, J Zeng, F Xia, Q Cui, X Deng, X Xu
Journal of Computational Chemistry 43 (13), 906-916, 2022
Mandates: US National Institutes of Health, National Natural Science Foundation of China
Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach
L Zhu, J Wu, L Liu, Y Liu, Y Yan, Q Cui, X Chen
Biomechanics and Modeling in Mechanobiology, 1-20, 2016
Mandates: US Department of Energy, National Natural Science Foundation of China
Toward molecular models of proton pumping: challenges, methods and relevant applications
D Riccardi, X Zhu, P Goyal, S Yang, GH Hou, Q Cui
Science China Chemistry 55, 3-18, 2012
Mandates: US National Institutes of Health
Interplay of electrostatics and hydrophobic effects in the metamorphic protein human lymphotactin
EN Korkmaz, BF Volkman, Q Cui
The Journal of Physical Chemistry B 119 (30), 9547-9558, 2015
Mandates: US National Institutes of Health
Thermodynamic Driving Forces for Divalent Cations Binding to Zwitterionic Phospholipid Membranes
Y Dong, L Fu, J Song, S Zhang, X Li, W Fang, Q Cui, L Gao
The Journal of Physical Chemistry Letters 13 (48), 11237-11244, 2022
Mandates: National Natural Science Foundation of China
Gating and inactivation of mechanosensitive channels of small conductance: A continuum mechanics study
L Zhu, Q Cui, H Xiao, X Liao, X Chen
Journal of the Mechanical Behavior of Biomedical Materials 90, 502-514, 2019
Mandates: US Department of Energy, US Department of Defense, National Natural Science …
Toward Quantitative Analysis of Metalloenzyme Function Using MM and Hybrid QM/MM Methods
M Gaus, P Goyal, G Hou, X Lu, X Pang, J Zienau, X Xu, M Elstner, Q Cui
Molecular Modeling at the Atomic Scale: Methods and Applications in …, 2014
Mandates: US National Institutes of Health
Elastic Models of Biomolecules
Q Cui
Coarse-Grained Modeling of Biomolecules, 191-220, 2017
Mandates: US National Science Foundation, US Department of Defense, US National …
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