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Journal of Chemical Information and Modeling|July 24, 2025
Comparative Analysis of Polarizable and Nonpolarizable CHARMM Family Force Fields for Proteins with Flexible Loops and High Charge DensitySangram Prusty, Rafael Brüschweiler, Qiang CuiThe Journal of Physical Chemistry. B|January 6, 2021
Biomolecular QM/MM Simulations: What Are Some of the "Burning Issues"?Qiang Cui, Tanmoy Pal, Luke XieChemical Science|February 14, 2015
Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysisPuja Goyal, Shuo Yang, Qiang CuiJournal of the American Chemical Society|December 7, 2010
Electronic properties and desolvation penalties of metal ions plus protein electrostatics dictate the metal binding affinity and selectivity in the copper efflux regulatorLi Rao, Qiang Cui, Xin XuLangmuir : the ACS Journal of Surfaces and Colloids|May 5, 2010
How does bone sialoprotein promote the nucleation of hydroxyapatite? A molecular dynamics study using model peptides of different conformationsYang Yang, Qiang Cui, Nita SahaiProceedings of the National Academy of Sciences of the United States of America|February 13, 2023
Molecular mechanism of GTP binding- and dimerization-induced enhancement of Sar1-mediated membrane remodelingSanjoy Paul, Anjon Audhya, Qiang CuiJournal of Computational Chemistry|May 14, 2013
A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: test of force field models and application to proteins in the AlkB familyXueqin Pang, Keli Han, Qiang CuiThe Journal of Physical Chemistry. B|September 13, 2013
Why do arginine and lysine organize lipids differently? Insights from coarse-grained and atomistic simulationsZhe Wu, Qiang Cui, Arun YethirajAngewandte Chemie (International Ed. in English)|February 3, 2018
Keiji Morokuma (1934-2017)Qiang Cui, Stephan Irle, Jamal MusaevJournal of Molecular Biology|July 16, 2008
Extensive conformational transitions are required to turn on ATP hydrolysis in myosinYang Yang, Haibo Yu, Qiang CuiPageof 55