Qiang Cui

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Comparative Analysis of Polarizable and Nonpolarizable CHARMM Family Force Fields for Proteins with Flexible Loops and High Charge Density.
J. Chem. Inf. Model.
Sangram Prusty, Rafael Brüschweiler, Qiang Cui
2025 J jnl
Dynamic Electronic Structure Fluctuations in the De Novo Peptide ACC-Dimer Revealed by First-Principles Theory and Machine Learning.
J. Chem. Inf. Model.
Peter Mastracco, Luke Nambi Mohanam, Giacomo Nagaro, Sangram Prusty, Younghoon Oh, Ruqian Wu, Qiang Cui, Allon I. Hochbaum, Stacy M. Copp, Sahar Sharifzadeh
2022 J jnl
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process.
J. Comput. Chem.
Yuqing Xiong, Juan Zeng, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu
2019 J jnl
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model.
J. Comput. Chem.
Milena Vujovic, Mioy Huynh, Sebastian Steiner, Pablo García-Fernández, Marcus Elstner, Qiang Cui, Maja Gruden
2017 J jnl
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.
J. Comput. Chem.
Maja Gruden, Ljubica Andjeklovic, Akkarapattiakal Kuriappan Jissy, Stepan Stepanovic, Matija Zlatar, Qiang Cui, Marcus Elstner
2014 J jnl
Making Biomolecular Simulations Accessible in the Post-Nobel Prize Era.
PLoS Comput. Biol.
Qiang Cui, Ruth Nussinov
2014 J jnl
Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory.
J. Comput. Chem.
Zhijun Xu, Yang Yang, Ziqiu Wang, Donald Mkhonto, Cheng Shang, Zhi-Pan Liu, Qiang Cui, Nita Sahai
2013 J jnl
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 family.
J. Comput. Chem.
Xueqin Pang, Ke-Li Han, Qiang Cui
2011 J jnl
Interconversion of Functional Motions between Mesophilic and Thermophilic Adenylate Kinases.
PLoS Comput. Biol.
Michael D. Daily, George N. Phillips Jr., Qiang Cui
2007 J jnl
Mechanochemical Coupling in the Myosin Motor Domain. I. Insights from Equilibrium Active-Site Simulations.
PLoS Comput. Biol.
Haibo Yu, Liang Ma, Yang Yang, Qiang Cui
2007 J jnl
Mechanochemical Coupling in the Myosin Motor Domain. II. Analysis of Critical Residues.
PLoS Comput. Biol.
Haibo Yu, Liang Ma, Yang Yang, Qiang Cui
2006 J jnl
The use of a generalized born model for the analysis of protein conformational transitions: A comparative study with explicit solvent simulations for chemotaxis Y protein (CheY).
J. Comput. Chem.
Mark S. Formaneck, Qiang Cui