Chun Wu

发表

Folding free-energy landscape of villin headpiece subdomain from molecular dynamics simulations

Y. Duan, Hongxing Lei, Chun Wu, 2007, Proceedings of the National Academy of Sciences.

Computational and experimental analyses reveal the essential roles of interdomain linkers in the biological function of chemotaxis histidine kinase CheA.

Joan-Emma Shea, Chun Wu, Frederick W. Dahlquist, 2012, Journal of the American Chemical Society.

To probe interaction of morphine and IBNtxA with 7TM and 6TM variants of the human μ-opioid receptor using all-atom molecular dynamics simulations with an explicit membrane.

Chun Wu, Safaa Sader, Kumar Anant, 2018, Physical chemistry chemical physics : PCCP.

Coarse-grained models for protein aggregation.

Joan-Emma Shea, Chun Wu, Chun Wu, 2011, Current opinion in structural biology.

OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA , 113 ( 17 ) ISSN 0027-8424

J. Israelachvili, J. Waite, Chun Wu, 2016 .

Dual folding pathways of an alpha/beta protein from all-atom ab initio folding simulations.

Y. Duan, Hongxing Lei, Chun Wu, 2009, The Journal of chemical physics.

To probe the binding pathway of a selective compound (D089-0563) to c-MYC Pu24 G-quadruplex using free ligand binding simulations and Markov state model analysis.

Chun Wu, Brian Chen, Griffin Fountain, 2020, Physical chemistry chemical physics : PCCP.

Binding modes and pathway of RHPS4 to human telomeric G-quadruplex and duplex DNA probed by all-atom molecular dynamics simulations with explicit solvent.

Chun Wu, Kelly Mulholland, Farzana Siddiquei, 2017, Physical chemistry chemical physics : PCCP.

Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands

Chun Wu, Yujun Zheng, Kelly Mulholland, 2017, Journal of Molecular Modeling.

Binding of Telomestatin, TMPyP4, BSU6037, and BRACO19 to a Telomeric G-Quadruplex–Duplex Hybrid Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent

Chun Wu, Holli-Joi Sullivan, Carolyn Readmond, 2018, ACS omega.

Binding of agonist WAY-267,464 and antagonist WAY-methylated to oxytocin receptor probed by all-atom molecular dynamics simulations.

Chun Wu, Haiguang Liu, A. Uba, 2020, Life sciences.

Homology modeling , docking and molecular dynamic Simulation of three H 1 receptors in complex with fexofenadine

Chun Wu, Safaa Sader, Jun Cai, 2017 .

Investigating detailed interactions between novel PAR1 antagonist F16357 and the receptor using docking and molecular dynamic simulations.

Chun Wu, Carolyn Readmond, 2017, Journal of molecular graphics & modelling.

Unraveling the binding mechanism of the active form of Remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations

Chun Wu, Nicholas Paradis, M. Arba, 2022, Chemical Physics Letters.

QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase.

Chun Wu, Z. Cao, Binju Wang, 2020, Physical chemistry chemical physics : PCCP.

Overcoming Challenges in Automated Long Peptide Synthesis — A Multi-pronged Approach

Chun Wu, Yingwei He, Guodi Lu, 2006 .

Molecular dynamics simulation of biased agonists at the dopamine D2 receptor suggests the mechanism of receptor functional selectivity

A. Campbell, Chun Wu, Holli-Joi Sullivan, 2018, Journal of biomolecular structure & dynamics.

Computational analysis of Amsacrine resistance in human topoisomerase II alpha mutants (R487K and E571K) using homology modeling, docking and all-atom molecular dynamics simulation in explicit solvent.

Chun Wu, Safaa Sader, 2017, Journal of molecular graphics & modelling.

An Experimental and Molecular Dynamics Study of Red Fluorescent Protein mCherry in Novel Aqueous Amino Acid Ionic Liquids.

Chun Wu, Gregory A. Caputo, T. Vaden, 2017, The journal of physical chemistry. B.

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

Chun Wu, Gurmannat Kalra, Subash C Jonnalagadda, 2017, J. Chem. Inf. Model..

How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?

Chun Wu, Jinliang Jiang, Zhi‐Xiang Wang, 2014, Theoretical Chemistry Accounts.

Analysis of vismodegib resistance in D473G and W535L mutants of SMO receptor and design of novel drug derivatives using molecular dynamics simulations.

Chun Wu, S. Liao, Cecilia Floyd, 2020, Life sciences.

Swiveling domain mechanism in pyruvate phosphate dikinase.

R. Read, O. Herzberg, Chun Wu, 2007, Biochemistry.

Mechanistic insight on the remdesivir binding to RNA-Dependent RNA polymerase (RdRp) of SARS-cov-2

Chun Wu, Nicholas Paradis, M. Arba, 2020, Computers in Biology and Medicine.

To probe the activation mechanism of the Delta opioid receptor by an agonist ADL5859 started from inactive conformation using molecular dynamic simulations

Prof Vikas Kumar, Chun Wu, Emily Dean, 2022, Journal of biomolecular structure & dynamics.

Formation of partially ordered oligomers of amyloidogenic hexapeptide (NFGAIL) in aqueous solution observed in molecular dynamics simulations.

Y. Duan, Hongxing Lei, Chun Wu, 2004, Biophysical journal.

To probe the binding of TMPyP4 to c-MYC G-quadruplex with in water and in imidazolium-based ionic liquids using spectroscopy coupled with molecular dynamics simulations

Chun Wu, T. Vaden, Phillip M. Lakernick, 2022, Journal of Molecular Liquids.

The role of Phe in the formation of well-ordered oligomers of amyloidogenic hexapeptide (NFGAIL) observed in molecular dynamics simulations with explicit solvent.

Y. Duan, Hongxing Lei, Chun Wu, 2005, Biophysical journal.

A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations

Wei Zhang, Yong Duan, Rong Yang, 2003, J. Comput. Chem..

3D Structure of RNA Monomeric G-Quadruplex Containing ALS and FTD Related G4C2 Repeat and It's Binding with TMPyP4 Probed by Homology Modelling based on Experimental Constraints and Molecular Dynamics Simulations.

Chun Wu, Brian Chen, Holli-Joi Sullivan, 2019, ACS chemical neuroscience.

Mechanism of C-Terminal Fragments of Amyloid β-Protein as Aβ Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity?

G. Bitan, Chun Wu, J. Shea, 2016, The journal of physical chemistry. B.

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

Brian Chen, Holli-Joi Sullivan, Chun Wu, 2020, J. Chem. Inf. Model..

Dual binding modes of Congo red to amyloid protofibril surface observed in molecular dynamics simulations.

Y. Duan, Hongxing Lei, Chun Wu, 2007, Journal of the American Chemical Society.

Effects of Ionic Liquids on Metalloproteins

Chun Wu, Gregory A. Caputo, T. Vaden, 2021, Molecules.

Binding modes of thioflavin-T to the single-layer beta-sheet of the peptide self-assembly mimics.

M. Biancalana, S. Koide, Chun Wu, 2009, Journal of molecular biology.

Binding of BRACO19 to a Telomeric G-Quadruplex DNA Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent

Chun Wu, Holli-Joi Sullivan, Babitha Machireddy, 2019, Molecules.

Conformational Analysis and Binding Affinity Determination for Host—Guest Complexation of Alkali Metal Ions with Bis-Crown Ethers by Electrospray Mass Spectrometry and Molecular Modeling

Chun Wu, Hui-Fen Wu, Shun-Min Huan, 2002 .

Computational Study of Anticancer Drug Resistance Caused by 10 Topisomerase I Mutations, Including 7 Camptothecin Analogs and Lucanthone

Chun Wu, Kelly Mulholland, Chun Wu, 2016, J. Chem. Inf. Model..

Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity.

D. Raleigh, Chun Wu, J. Shea, 2016, Biochemistry.

Phenol red interacts with the protofibril-like oligomers of an amyloidogenic hexapeptide NFGAIL through both hydrophobic and aromatic contacts.

Y. Duan, Hongxing Lei, Chun Wu, 2006, Biophysical journal.

The Structure of Intrinsically Disordered Peptides Implicated in Amyloid Diseases: Insights from Fully Atomistic Simulations

Chun Wu, J. Shea, 2012 .

The structure of Abeta42 C-terminal fragments probed by a combined experimental and theoretical study.

Joan-Emma Shea, Chun Wu, Gal Bitan, 2009, Journal of molecular biology.

The structure of A β 42 C-terminal fragments probed by a combined experimental and theoretical study

Chun Wu, J. Shea, Summer L. Bernstein, 2009 .

Binding of Telomestatin to a Telomeric G-Quadruplex DNA Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent

Chun Wu, Kelly Mulholland, Chun Wu, 2016, J. Chem. Inf. Model..

Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations

Chun Wu, M. Arba, Dhrumi C. Patel, 2021, Computers in Biology and Medicine.

Early stage intercalation of doxorubicin to DNA fragments observed in molecular dynamics binding simulations.

Hongxing Lei, Chun Wu, Xiaofeng Wang, 2012, Journal of molecular graphics & modelling.

Oligomers of the prion protein fragment 106-126 are likely assembled from beta-hairpins in solution, and methionine oxidation inhibits assembly without altering the peptide's monomeric conformation.

Joan-Emma Shea, Chun Wu, Michael T. Bowers, 2010, Journal of the American Chemical Society.

Molecular Structures of Quiescently Grown and Brain-Derived Polymorphic Fibrils of the Alzheimer Amyloid Aβ9-40 Peptide: A Comparison to Agitated Fibrils

Joan-Emma Shea, Chun Wu, Michael T. Bowers, 2010, PLoS Comput. Biol..

The Linker between the Dimerization and Catalytic Domains of the CheA Histidine Kinase Propagates Changes in Structure and Dynamics That Are Important for Enzymatic Activity

L. Kay, F. Dahlquist, Chun Wu, 2014, Biochemistry.

GDP Release from the Open Conformation of Gα Requires Allosteric Signaling from the Agonist-Bound Human β2 Adrenergic Receptor

Haiguang Liu, Chun Wu, Vikash Kumar, 2020, J. Chem. Inf. Model..

Binding Interactions of Ergotamine and Dihydroergotamine to 5-Hydroxytryptamine Receptor 1B (5-HT1b) Using Molecular Dynamics Simulations and Dynamic Network Analysis

Kelly Moore, Holli-Joi Sullivan, Amanda Tursi, 2020, J. Chem. Inf. Model..

Can human allergy drug fexofenadine, an antagonist of histamine (H1) receptor, be used to treat dog and cat? Homology modeling, docking and molecular dynamic Simulation of three H1 receptors in complex with fexofenadine.

Chun Wu, Safaa Sader, Jun Cai, 2017, Journal of molecular graphics & modelling.

Dopamine D4 Receptor-Selective Compounds Reveal Structure–Activity Relationships that Engender Agonist Efficacy

D. Sibley, Chun Wu, A. Newman, 2019, Journal of medicinal chemistry.

To Probe the Binding Interactions between Two FDA Approved Migraine Drugs (Ubrogepant and Rimegepant) and Calcitonin-Gene Related Peptide Receptor (CGRPR) Using Molecular Dynamics Simulations.

Chun Wu, S. Liao, Lauren Leung, 2021, ACS chemical neuroscience.

Joan-Emma Shea, Chun Wu, Chun Wu, 2013, PLoS Comput. Biol..

The amyloid formation mechanism in human IAPP: dimers have β-strand monomer-monomer interfaces.

Joan-Emma Shea, Chun Wu, Michael T Bowers, 2011, Journal of the American Chemical Society.

Human islet amyloid polypeptide monomers form ordered beta-hairpins: a possible direct amyloidogenic precursor.

Joan-Emma Shea, Chun Wu, Michael T. Bowers, 2009, Journal of the American Chemical Society.

Ion mobility spectrometry reveals the mechanism of amyloid formation of Aβ(25-35) and its modulation by inhibitors at the molecular level: epigallocatechin gallate and scyllo-inositol.

Chun Wu, J. Shea, M. Bowers, 2013, Journal of the American Chemical Society.

The binding of thioflavin T and its neutral analog BTA-1 to protofibrils of the Alzheimer's disease Abeta(16-22) peptide probed by molecular dynamics simulations.

Y. Duan, Hongxing Lei, Chun Wu, 2008, Journal of molecular biology.

Folding processes of the B domain of protein A to the native state observed in all-atom ab initio folding simulations.

Chun Wu, Hongxing Lei, Yaoqi Zhou, 2008, The Journal of chemical physics.

Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide–Insulin Interactions

D. Raleigh, Chun Wu, J. Shea, 2014, Journal of the American Chemical Society.

On the origin of the stronger binding of PIB over thioflavin T to protofibrils of the Alzheimer amyloid-β peptide: a molecular dynamics study.

Joan-Emma Shea, Chun Wu, Michael T Bowers, 2011, Biophysical journal.

Thermodynamic destabilization of azurin by four different tetramethylguanidinium amino acid ionic liquids.

Chun Wu, Gregory A. Caputo, T. Vaden, 2021, International journal of biological macromolecules.

Elongation of ordered peptide aggregate of an amyloidogenic hexapeptide NFGAIL observed in molecular dynamics simulations with explicit solvent.

Y. Duan, Hongxing Lei, Chun Wu, 2005, Journal of the American Chemical Society.

To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations

Chun Wu, Holli-Joi Sullivan, S. Liao, 2020, PPAR research.

Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models

Chun Wu, Yan-Bo Wu, Jinliang Jiang, 2010 .

Binding of Congo red to amyloid protofibrils of the Alzheimer Aβ(9-40) peptide probed by molecular dynamics simulations.

Chun Wu, J. Shea, Justin R Scott, 2012, Biophysical journal.

Hetero-oligomeric Amyloid Assembly and Mechanism: Prion Fragment PrP(106-126) Catalyzes the Islet Amyloid Polypeptide β-Hairpin.

Chun Wu, M. Bowers, S. Buratto, 2018, Journal of the American Chemical Society.

Aβ(39-42) modulates Aβ oligomerization but not fibril formation.

G. Bitan, Chun Wu, J. Shea, 2012, Biochemistry.

Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides

Wei Zhang, Yong Duan, Piotr Cieplak, 2006, J. Comput. Chem..

Convergence of replica exchange molecular dynamics.

Chun Wu, Wei Zhang, Yong Duan, 2005, The Journal of chemical physics.

Computational insights into differential interaction of mamalian ACE2 with the SARS-CoV-2 spike receptor binding domain

Chun Wu, Haiguang Liu, X. Su, 2021, bioRxiv.

Activation Mechanism of Corticotrophin Releasing Factor Receptor Type 1 Elucidated Using Molecular Dynamics Simulations.

Chun Wu, Haiguang Liu, A. Uba, 2021, ACS chemical neuroscience.

Accurate ab Initio Study on the Hydrogen-Bond Pairs in Protein Secondary Structures.

Y. Duan, Hongxing Lei, Chun Wu, 2007, Journal of chemical theory and computation.

Probing biased activation of mu-opioid receptor by the biased agonist PZM21 using all atom molecular dynamics simulation.

K. Tan, Chun Wu, S. Liao, 2021, Life sciences.

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations

Prof Vikas Kumar, Chun Wu, Haiguang Liu, 2021, Computers in Biology and Medicine.

Breaking non-native hydrophobic clusters is the rate-limiting step in the folding of an alanine-based peptide.

Chun Wu, Shibasish Chowdhury, Wei Zhang, 2003, Biopolymers.

3D-QSAR, molecular docking, and dynamics simulation of quinazoline–phosphoramidate mustard conjugates as EGFR inhibitor

Chun Wu, M. Arba, S. Megantara, 2019, Journal of Applied Pharmaceutical Science.

Title Mechanism of C-Terminal Fragments of Amyloid beta-Protein as A beta Inhibitors : Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity ?

G. Bitan, Chun Wu, J. Shea, 2015 .

Coarse-grained models for protein aggregation.

Chun Wu, J. Shea, 2011, Current opinion in structural biology.

The binding of thioflavin T and its neutral analog BTA-1 to protofibrils of the Alzheimer's disease Abeta(16-22) peptide probed by molecular dynamics simulations.

Y. Duan, Hongxing Lei, Chun Wu, 2008, Journal of molecular biology.

Binding of Congo red to amyloid protofibrils of the Alzheimer Aβ(9-40) peptide probed by molecular dynamics simulations.

Chun Wu, J. Shea, Justin R. Scott, 2012, Biophysical journal.

On theOrigin of the Stronger Binding of PIB over Thioflavin T to Protofibrils of the Alzheimer Amyloid-b Peptide : A Molecular Dynamics Study

Chun Wu, J. Shea, M. Bowers, 2011 .

On the Origins of the Weak Folding Cooperativity of a Designed ββα Ultrafast Protein FSD-1

Joan-Emma Shea, Chun Wu, Chun Wu, 2010, PLoS Comput. Biol..

Oligomers of the prion protein fragment 106-126 are likely assembled from beta-hairpins in solution, and methionine oxidation inhibits assembly without altering the peptide's monomeric conformation.

Chun Wu, J. Shea, M. Bowers, 2010, Journal of the American Chemical Society.

Binding modes and pathway of RHPS4 to human telomeric G-quadruplex and duplex DNA probed by all-atom molecular dynamics simulations with explicit solvent.

Chun Wu, Kelly Mulholland, Farzana Siddiquei, 2017, Physical chemistry chemical physics : PCCP.

Investigating detailed interactions between novel PAR1 antagonist F16357 and the receptor using docking and molecular dynamic simulations.

Chun Wu, Carolyn Readmond, 2017, Journal of molecular graphics & modelling.

Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces

J. Israelachvili, J. Waite, Chun Wu, 2016, Proceedings of the National Academy of Sciences.