Qiang Cui
Qiang Cui
Boston University (previously University of Wisconsin, Madison)
Vahvistettu sähköpostiosoite verkkotunnuksessa bu.edu - Kotisivu
CHARMM: the biomolecular simulation program
BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ...
Journal of computational chemistry 30 (10), 1545-1614, 2009
DFTB3: extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
M Gaus, Q Cui, M Elstner
Journal of chemical theory and computation 7 (4), 931-948, 2011
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Q Cui, M Elstner, E Kaxiras, T Frauenheim, M Karplus
The Journal of Physical Chemistry B 105 (2), 569-585, 2001
Allostery and cooperativity revisited
Q Cui, M Karplus
Protein science 17 (8), 1295-1307, 2008
Normal mode analysis: theory and applications to biological and chemical systems
Q Cui, I Bahar
CRC press, 2005
Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes
D Riccardi, P Schaefer, Y Yang, H Yu, N Ghosh, X Prat-Resina, P König, ...
The Journal of Physical Chemistry B 110 (13), 6458-6469, 2006
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
A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca2+-ATPase
G Li, Q Cui
Biophysical Journal 83 (5), 2457-2474, 2002
FTO-mediated formation of N 6-hydroxymethyladenosine and N 6-formyladenosine in mammalian RNA
Y Fu, G Jia, X Pang, RN Wang, X Wang, CJ Li, S Smemo, Q Dai, ...
Nature communications 4 (1), 1-8, 2013
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
AS Christensen, T Kubar, Q Cui, M Elstner
Chemical Reviews 116 (9), 5301-5337, 2016
Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications
M Gaus, X Lu, M Elstner, Q Cui
Journal of chemical theory and computation 10 (4), 1518-1537, 2014
A normal mode analysis of structural plasticity in the biomolecular motor F1-ATPase
Q Cui, G Li, J Ma, M Karplus
Journal of molecular biology 340 (2), 345-372, 2004
Hydrogen elimination from a hydroxycyclopentadienyl ruthenium (II) hydride: Study of hydrogen activation in a ligand− metal bifunctional hydrogenation catalyst
CP Casey, JB Johnson, SW Singer, Q Cui
Journal of the American Chemical Society 127 (9), 3100-3109, 2005
Structural insight into substrate preference for TET-mediated oxidation
L Hu, J Lu, J Cheng, Q Rao, Z Li, H Hou, Z Lou, L Zhang, W Li, W Gong, ...
Nature 527 (7576), 118-122, 2015
pKa Calculations in Solution and Proteins with QM/MM Free Energy Perturbation Simulations:  A Quantitative Test of QM/MM Protocols
D Riccardi, P Schaefer, Q Cui
The Journal of Physical Chemistry B 109 (37), 17715-17733, 2005
A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH)
Q Cui, M Elstner, M Karplus
The Journal of Physical Chemistry B 106 (10), 2721-2740, 2002
Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations
Q Cui, M Karplus
The Journal of Chemical Physics 112 (3), 1133-1149, 2000
Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis
M Elstner, Q Cui, P Munih, E Kaxiras, T Frauenheim, M Karplus
Journal of computational chemistry 24 (5), 565-581, 2003
Is a “proton wire” concerted or stepwise? A model study of proton transfer in carbonic anhydrase
Q Cui, M Karplus
The Journal of Physical Chemistry B 107 (4), 1071-1078, 2003
A dynamic analysis of the rotation mechanism for conformational change in F1-ATPase
J Ma, TC Flynn, Q Cui, AGW Leslie, JE Walker, M Karplus
Structure 10 (7), 921-931, 2002
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Artikkelit 1–20