A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. - Yong Duan; Chun Wu 003; Shibasish Chowdhury; Mathew C. Lee; Guoming Xiong; Wei Zhang; Rong Yang; Piotr Cieplak; Ray Luo 001; Tai-Sung Lee; James W. Caldwell; Junmei Wang; et al. (J. Comput. Chem., 2003)

Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides. - Zhi-Xiang Wang; Wei Zhang; Chun Wu 003; Hongxing Lei; Piotr Cieplak; Yong Duan (J. Comput. Chem., 2006)

Molecular Structures of Quiescently Grown and Brain-Derived Polymorphic Fibrils of the Alzheimer Amyloid Aβ9-40 Peptide: A Comparison to Agitated Fibrils. - Chun Wu 003; Michael T. Bowers; Joan-Emma Shea (PLoS Comput. Biol., 2010)

On the Origins of the Weak Folding Cooperativity of a Designed ββα Ultrafast Protein FSD-1. - Chun Wu 003; Joan-Emma Shea (PLoS Comput. Biol., 2010)

Structural Similarities and Differences between Amyloidogenic and Non-Amyloidogenic Islet Amyloid Polypeptide (IAPP) Sequences and Implications for the Dual Physiological and Pathological Activities of These Peptides. - Chun Wu 003; Joan-Emma Shea (PLoS Comput. Biol., 2013)

Computational Study of Anticancer Drug Resistance Caused by 10 Topisomerase I Mutations, Including 7 Camptothecin Analogs and Lucanthone. - Kelly Mulholland; Chun Wu 003 (J. Chem. Inf. Model., 2016)

Binding of Telomestatin to a Telomeric G-Quadruplex DNA Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent. - Kelly Mulholland; Chun Wu 003 (J. Chem. Inf. Model., 2016)

Probing the Binding Pathway of BRACO19 to a Parallel-Stranded Human Telomeric G-Quadruplex Using Molecular Dynamics Binding Simulation with AMBER DNA OL15 and Ligand GAFF2 Force Fields. - Babitha Machireddy; Gurmannat Kalra; Subash Jonnalagadda; Kandalam Ramanujachary; Chun Wu 003 (J. Chem. Inf. Model., 2017)

GDP Release from the Open Conformation of Gα Requires Allosteric Signaling from the Agonist-Bound Human β2 Adrenergic Receptor. - Vikash Kumar; Hannah Hoag; Safaa Sader; Nicolas Scorese; Haiguang Liu; Chun Wu 003 (J. Chem. Inf. Model., 2020)

Molecular Dynamics Study on the Binding of an Anticancer DNA G-Quadruplex Stabilizer, CX-5461, to Human Telomeric, c-KIT1, and c-Myc G-Quadruplexes and a DNA Duplex. - Holli-Joi Sullivan; Brian Chen 003; Chun Wu 003 (J. Chem. Inf. Model., 2020)

Binding Interactions of Ergotamine and Dihydroergotamine to 5-Hydroxytryptamine Receptor 1B (5-HT1b) Using Molecular Dynamics Simulations and Dynamic Network Analysis. - Holli-Joi Sullivan; Amanda Tursi; Kelly Moore; Alexandra Campbell; Cecilia Floyd; Chun Wu 003 (J. Chem. Inf. Model., 2020)

Mechanistic insight on the remdesivir binding to RNA-Dependent RNA polymerase (RdRp) of SARS-cov-2. - Muhammad Arba; Setyanto Tri Wahyudi; Dylan J. Brunt; Nicholas Paradis; Chun Wu 003 (Comput. Biol. Medicine, 2021)

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations. - Vikash Kumar; Haiguang Liu; Chun Wu 003 (Comput. Biol. Medicine, 2021)

Elucidation of partial activation of cannabinoid receptor type 2 and identification of potential partial agonists: Molecular dynamics simulation and structure-based virtual screening. - Abdullahi Ibrahim Uba; Harika Aluwala; Haiguang Liu; Chun Wu 003 (Comput. Biol. Chem., 2022)

Identification of potential antagonists of CRF1R for possible treatment of stress and anxiety neuro-disorders using structure-based virtual screening and molecular dynamics simulation. - Abdullahi Ibrahim Uba; Chun Wu 003 (Comput. Biol. Chem., 2022)

Computational insights into differential interaction of mammalian angiotensin-converting enzyme 2 with the SARS-CoV-2 spike receptor binding domain. - Cecylia S. Lupala; Vikash Kumar; Xiao-dong Su; Chun Wu 003; Haiguang Liu (Comput. Biol. Medicine, 2022)

Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations. - Dhrumi C. Patel; Katherine R. Hausman; Muhammad Arba; Annie Tran; Phillip M. Lakernick; Chun Wu 003 (Comput. Biol. Medicine, 2022)

L-shaped distribution of the relative substitution rate (c/μ) observed for SARS-COV-2's genome, inconsistent with the selectionist theory, the neutral theory and the nearly neutral theory but a near-neutral balanced selection theory: Implication on "neutralist-selectionist" debate. - Chun Wu 003; Nicholas Paradis; Phillip M. Lakernick; Mariya Hryb (Comput. Biol. Medicine, 2023)

Inhibition Mechanism of Anti-TB Drug SQ109: Allosteric Inhibition of TMM Translocation of Mycobacterium Tuberculosis MmpL3 Transporter. - Justin Carbone; Nicholas Joseph Paradis; Lucas Bennet; Mark C. Alesiani; Katherine R. Hausman; Chun Wu 003 (J. Chem. Inf. Model., 2023)

Computational analysis of natural compounds as potential phosphodiesterase type 5A inhibitors. - Abdullahi Ibrahim Uba; Nicholas Joseph Paradis; Chun Wu 003; Gokhan Zengin (Comput. Biol. Chem., 2024)