All Department Publications

Found 179 results
Author Title Type [ Year(Asc)]
Filters: Author is Cui, Q.  [Clear All Filters]
2013
Lu XY, Cui Q. Charging Free Energy Calculations Using the Generalized Solvent Boundary Potential (GSBP) and Periodic Boundary Condition: A Comparative Analysis Using Ion Solvation and Oxidation Free Energy in Proteins. Journal of Physical Chemistry B. 2013;117:2005-2018.
Yoo J, Jackson MB, Cui Q. A Comparison of Coarse-Grained and Continuum Models for Membrane Bending in Lipid Bilayer Fusion Pores. Biophysical Journal. 2013;104:841-852.
Yoo J, Cui Q. Membrane-Mediated Protein-Protein Interactions and Connection to Elastic Models: A Coarse-Grained Simulation Analysis of Gramicidin A Association. Biophysical Journal. 2013;104:128-138.
Yoo J, Cui Q. Three-Dimensional Stress Field around a Membrane Protein: Atomistic and Coarse-Grained Simulation Analysis of Gramicidin A. Biophysical Journal. 2013;104:117-127.
2012
Xia F, Rudack T, Cui Q, Kotting C, Gerwert K. Detailed Structure of the H2PO4--Guanosine Diphosphate Intermediate in Ras-GAP Decoded from FTIR Experiments by Biomolecular Simulations. Journal of the American Chemical Society. 2012;134:20041-20044.
Xing YN, Nukaya M, Satyshur KA, Jiang L, Stanevich V, Korkmaz EN, Burdette L, Kennedy GD, Cui Q, Bradfield CA. Identification of the Ah-Receptor Structural Determinants for Ligand Preferences. Toxicological Sciences. 2012;129:86-97.
Zienau J, Cui Q. Implementation of the solvent macromolecule boundary potential and application to model and realistic enzyme systems. J Phys Chem B. 2012;116(41):12522-34.
Zienau J, Cui Q. Implementation of the Solvent Macromolecule Boundary Potential and Application to Model and Realistic Enzyme Systems. Journal of Physical Chemistry B. 2012;116:12522-12534.
Daily MD, Makowski L, Phillips GN, Cui Q. Large-scale motions in the adenylate kinase solution ensemble: Coarse-grained simulations and comparison with solution X-ray scattering. Chemical Physics. 2012;396:84-91.
Hou G, Zhu X, Elstner M, Cui Q. A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions. Journal of Chemical Theory and Computation. 2012;8:4293-4304.
Hou GH, Zhu X, Elstner M, Cui Q. A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions. Journal of Chemical Theory and Computation. 2012;8:4293-4304.
Meuwly M, Cui Q. Protein functional dynamics: From femtoseconds to milliseconds Preface. Chemical Physics. 2012;396:1-2.
2011
Goyal P, Elstner M, Cui Q. Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water. Journal of Physical Chemistry B. 2011;115:6790-6805.
Ma L, Sundlass NK, Raines RT, Cui Q. Disruption and Formation of Surface Salt Bridges Are Coupled to DNA Binding by the Integration Host Factor: A Computational Analysis. Biochemistry. 2011;50:266-275.
Wu Z, Cui Q, Yethiraj A. Driving Force for the Association of Hydrophobic Peptides: The Importance of Electrostatic Interactions in Coarse-Grained Water Models. Journal of Physical Chemistry Letters. 2011;2:1794-1798.
Yang S, Cui Q. Glu-286 Rotation and Water Wire Reorientation Are Unlikely the Gating Elements for Proton Pumping in Cytochrome c Oxidase. Biophysical Journal. 2011;101:61-69.
Daily MD, Phillips, George N. J, Cui Q. Interconversion of Functional Motions between Mesophilic and Thermophilic Adenylate Kinases. Plos Computational Biology. 2011;7.
Wu Z, Cui Q, Yethiraj A. A New Coarse-Grained Force Field for Membrane-Peptide Simulations. Journal of Chemical Theory and Computation. 2011;7:3793-3802.
Wu Y, Ma L, Cheley S, Bayley H, Cui Q, Chapman ER. Permeation of Styryl Dyes through Nanometer-Scale Pores in Membranes. Biochemistry. 2011;50:7493-7502.
Goyal P, Ghosh N, Phatak P, Clemens M, Gaus M, Elstner M, Cui Q. Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pK(a) and Infrared Spectra. Journal of the American Chemical Society. 2011;133:14981-14997.
Clemens M, Phatak P, Cui Q, Bondar A-N, Elstner M. Role of Arg82 in the Early Steps of the Bacteriorhodopsin Proton-Pumping Cycle. Journal of Physical Chemistry B. 2011;115:7129-7135.
Yang Y, Mkhonto D, Cui Q, Sahai N. Theoretical Study of Bone Sialoprotein in Bone Biomineralization. Cells Tissues Organs. 2011;194:182-187.
2010
Yang W, Cui Q, Min D, Li H. Chapter 4 - QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments. In: Wheeler RA Annual Reports in Computational Chemistry. Vol. 6. Annual Reports in Computational Chemistry. Elsevier; 2010. pp. 51 - 62.
Yoo J, Cui Q. Chemical versus mechanical perturbations on the protonation state of arginine in complex lipid membranes: insights from microscopic pKa calculations. Biophys J. 2010;99(5):1529-38.
Van Wynsberghe AW, Cui Q. Conservation and Variation of Structural Flexibility in Protein Families. Structure. 2010;18:281-283.
Rao L, Cui Q, Xu X. Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator. Journal of the American Chemical Society. 2010;132:18092-18102.
Zhu X, Koenig P, Hoffmann M, Yethiraj A, Cui Q. Establishing Effective Simulation Protocols for beta- and alpha/beta-Peptides. III. Molecular Mechanical Model for Acyclic beta-Amino Acids. Journal of Computational Chemistry. 2010;31:2063-2077.
Riccardi D, Cui Q, Phillips GN. Evaluating elastic network models of crystalline biological molecules with temperature factors, correlated motions, and diffuse x-ray scattering. Biophys J. 2010;99(8):2616-25.
Yang Y, Cui Q, Sahai N. How does bone sialoprotein promote the nucleation of hydroxyapatite? A molecular dynamics study using model peptides of different conformations. Langmuir. 2010;26(12):9848-59.
Hou G, Zhu X, Cui Q. An Implicit Solvent Model for SCC-DFTB with Charge-Dependent Radii. Journal of Chemical Theory and Computation. 2010;6:2303-2314.
Daily MD, Jr. GPN, Cui Q. Many Local Motions Cooperate to Produce the Adenylate Kinase Conformational Transition. Journal of Molecular Biology. 2010;400:618 - 631.
Wu Z, Cui Q, Yethiraj A. A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions. Journal of Physical Chemistry B. 2010;114:10524-10529.
Ma L, Pegram L, Record MT, Cui Q. Preferential Interactions between Small Solutes and the Protein Backbone: A Computational Analysis. Biochemistry. 2010;49:1954-1962.
Ma L, Pegram L, Record MT, Cui Q. Preferential Interactions between Small Solutes and the Protein Backbone: A Computational Analysis. Biochemistry. 2010;49:1954-1962.
Riccardi D, Yang S, Cui Q. Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations. Biochimica Et Biophysica Acta-Proteins and Proteomics. 2010;1804:342-351.
Mondal J, Zhu X, Cui Q, Yethiraj A. Self-Assembly of beta-Peptides: Insight from the Pair and Many-Body Free Energy of Association. Journal of Physical Chemistry C. 2010;114:13551-13556.
Mondal J, Zhu X, Cui Q, Yethiraj A. Sequence-Dependent Interaction of beta-Peptides with Membranes. Journal of Physical Chemistry B. 2010;114:13585-13592.
2009
Riccardi D, Cui Q, Phillips GN. Application of Elastic Network Models to Proteins in the Crystalline State. Biophysical Journal. 2009;96:464-475.
Brooks BR, Brooks CL, Mackerell AD, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, et al. CHARMM: the biomolecular simulation program. J Comput Chem. 2009;30(10):1545-614.
Ma L, Yethiraj A, Chen X, Cui Q. A Computational Framework for Mechanical Response of Macromolecules: Application to the Salt Concentration Dependence of DNA Bendability. Biophysical Journal. 2009;96:3543-3554.
Yoo J, Cui Q. Curvature Generation and Pressure Profile Modulation in Membrane by Lysolipids: Insights from Coarse-Grained Simulations. Biophysical Journal. 2009;97:2267-2276.
Yang Y, Cui Q. Does Water Relay Play an Important Role in Phosphoryl Transfer Reactions? Insights from Theoretical Study of a Model Reaction in Water and tert-Butanol. Journal of Physical Chemistry B. 2009;113:4930-4939.
Yang Y, Cui Q. The Hydrolysis Activity of Adenosine Triphosphate in Myosin: A Theoretical Analysis of Anomeric Effects and the Nature of the Transition State. Journal of Physical Chemistry A. 2009;113:12439-12446.
Ghosh N, Prat-Resina X, Gunner MR, Cui Q. Microscopic pK(a) Analysis of Glu286 in Cytochrome c Oxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model. Biochemistry. 2009;48:2468-2485.
Tang Y, Chen X, Yoo J, Yethiraj A, Cui Q. Numerical Simulation of Nanoindentation and Patch Clamp Experiments on Mechanosensitive Channels of Large Conductance in Escherichia coli. Experimental Mechanics. 2009;49:35-46.
2008
Cui Q, Karplus M. Allostery and cooperativity revisited. Protein Science. 2008;17:1295-1307.
Phatak P, Ghosh N, Yu HB, Cui Q, Elstner M. Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin. Proceedings of the National Academy of Sciences of the United States of America. 2008;105:19672-19677.
Yang Y, Yu HB, York D, Elstner M, Cui Q. Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization. Journal of Chemical Theory and Computation. 2008;4:2067-2084.
Hoerter JM, Otte KM, Gellman SH, Cui Q, Stahl SS. Discovery and mechanistic study of Al-III-catalyzed transamidation of tertiary amides. Journal of the American Chemical Society. 2008;130:647-654.
Yoo J, Cui Q. Does arginine remain protonated in the lipid membrane? Insights from microscopic pK(a) calculations. Biophysical Journal. 2008;94:L61-L63.

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