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Physical Chemistry Chemical Physics : PCCP|May 6, 2015
The histone H3 N-terminal tail: a computational analysis of the free energy landscape and kineticsYuqing Zheng, Qiang CuiBiophysical Journal|January 30, 2004
Analysis of functional motions in Brownian molecular machines with an efficient block normal mode approach: myosin-II and Ca2+ -ATPaseGuohui Li, Qiang CuiJournal of the American Chemical Society|June 22, 2013
Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamilyGuanhua Hou, Qiang CuiThe Journal of Physical Chemistry. B|June 11, 2008
pKa of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional samplingNilanjan Ghosh, Qiang CuiPhysical Chemistry Chemical Physics : PCCP|May 23, 2014
Density functional tight binding: values of semi-empirical methods in an ab initio eraQiang Cui, Marcus ElstnerNanoscale|July 11, 2023
Non-equilibrium transport of nanoparticles across the lipid membraneYounghoon Oh, Qiang CuiBiophysical Journal|November 5, 2002
A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca(2+)-ATPaseGuohui Li, Qiang CuiJournal of the American Chemical Society|November 22, 2011
QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP superfamilyGuanhua Hou, Qiang CuiACS Catalysis|September 27, 2021
What Does the Brønsted Slope Measure in the Phosphoryl Transfer Transition State?Rui Lai, Qiang CuiJournal of the American Chemical Society|March 3, 2022
Electronic Polarization Is Essential for the Stabilization and Dynamics of Buried Ion Pairs in Staphylococcal Nuclease MutantsJiahua Deng, Qiang CuiPageof 56