Qiang Cui

According to our database, Qiang Cui authored at least 12 papers between 2006 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2025

Comparative Analysis of Polarizable and Nonpolarizable CHARMM Family Force Fields for Proteins with Flexible Loops and High Charge Density.

Sangram Prusty, Rafael Brüschweiler, Qiang Cui

J. Chem. Inf. Model., 2025

Dynamic Electronic Structure Fluctuations in the De Novo Peptide ACC-Dimer Revealed by First-Principles Theory and Machine Learning.

Peter Mastracco, Luke Nambi Mohanam, Giacomo Nagaro, Sangram Prusty, Younghoon Oh, Ruqian Wu, Qiang Cui, Allon I. Hochbaum, Stacy M. Copp, Sahar Sharifzadeh

J. Chem. Inf. Model., 2025

2022

Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process.

Yuqing Xiong, Juan Zeng, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu

J. Comput. Chem., 2022

2019

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model.

Milena Vujovic, Mioy Huynh, Sebastian Steiner, Pablo García-Fernández, Marcus Elstner, Qiang Cui, Maja Gruden

J. Comput. Chem., 2019

2017

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Maja Gruden, Ljubica Andjeklovic, Akkarapattiakal Kuriappan Jissy, Stepan Stepanovic, Matija Zlatar, Qiang Cui, Marcus Elstner

J. Comput. Chem., 2017

2014

Making Biomolecular Simulations Accessible in the Post-Nobel Prize Era.

Qiang Cui, Ruth Nussinov

PLoS Comput. Biol., 2014

Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory.

Zhijun Xu, Yang Yang, Ziqiu Wang, Donald Mkhonto, Cheng Shang, Zhi-Pan Liu, Qiang Cui, Nita Sahai

J. Comput. Chem., 2014

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 family.

Xueqin Pang, Ke-Li Han, Qiang Cui

J. Comput. Chem., 2013

2011

Interconversion of Functional Motions between Mesophilic and Thermophilic Adenylate Kinases.

Michael D. Daily, George N. Phillips Jr., Qiang Cui

PLoS Comput. Biol., 2011

2007

Mechanochemical Coupling in the Myosin Motor Domain. I. Insights from Equilibrium Active-Site Simulations.

Haibo Yu, Liang Ma, Yang Yang, Qiang Cui

PLoS Comput. Biol., 2007

Mechanochemical Coupling in the Myosin Motor Domain. II. Analysis of Critical Residues.

Haibo Yu, Liang Ma, Yang Yang, Qiang Cui

PLoS Comput. Biol., 2007

2006

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).

Mark S. Formaneck, Qiang Cui

J. Comput. Chem., 2006