Qing Shao

Works (10)

Updated: August 23rd, 2023 05:00

2023 article

Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study

Chen, A. B., Shao, Q., & Hall, C. K. (2023, August 10). MOLECULAR SIMULATION, Vol. 8.

By: A. Chen n, Q. Shao* & C. Hall n 

author keywords: DOPA; amyloid; discontinuous molecular dynamics; >
TL;DR: The results showed that certain patterns of DOPA and glycine in the DOPA-containing tail allowed the KLVFFAE portions of the conjugates to form distinct ordered β-sheets, and the D paradigms to remain separated both within the same chain and amongst different chains. (via Semantic Scholar)
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Added: August 21, 2023

2021 journal article

Engineering β-Sheet Peptide Coassemblies for Biomaterial Applications

The Journal of Physical Chemistry B, 125(50), 13599–13609.

By: K. Wong *, A. Robang *, A. Lint*, Y. Wang n, X. Dong n, X. Xiao n, D. Seroski*, R. Liu * ...

MeSH headings : Biocompatible Materials; Magnetic Resonance Spectroscopy; Nanostructures; Peptides; Protein Conformation, beta-Strand
TL;DR: This perspective highlights recent advances and key challenges to understanding and controlling peptide coassembly and reveals that preconceived notions of structure and molecular organization are not always correct. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries, Crossref
Added: January 3, 2022

2020 journal article

Anatomy of a selectively coassembled beta-sheet peptide nanofiber

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117(9), 4710–4717.

By: Q. Shao n, K. Wong *, D. Seroski*, Y. Wang n, R. Liu *, A. Paravastu *, G. Hudalla *, C. Hall n 

author keywords: coassembly; peptides; fibril; beta-barrel; coarse-grained simulation
MeSH headings : Amyloid / chemistry; Computer Simulation; Nanofibers / chemistry; Polymerization; Protein Conformation, beta-Strand; Protein Multimerization; Static Electricity
TL;DR: This work reports a computational and experimental approach to characterize molecular-level organization of the established peptide pair, CATCH, and demonstrates that strictly alternating arrangements of β-strands predominate in coassembled CATCH structures, but deviations from perfect alternation occur. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: March 30, 2020

2020 journal article

Charge guides pathway selection in beta-sheet fibrillizing peptide co-assembly

COMMUNICATIONS CHEMISTRY, 3(1).

By: D. Seroski*, X. Dong n, K. Wong *, R. Liu *, Q. Shao n, A. Paravastu *, C. Hall n , G. Hudalla *

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Added: December 21, 2020

2018 journal article

Selectivity of Glycine for Facets on Gold Nanoparticles

JOURNAL OF PHYSICAL CHEMISTRY B, 122(13), 3491–3499.

By: Q. Shao n & C. Hall n 

MeSH headings : Glycine / chemistry; Gold / chemistry; Metal Nanoparticles / chemistry; Models, Molecular
TL;DR: It is suggested that nanoparticle size and shape can be engineered to control the preferred adsorption location of molecules, especially the shift of the selectivity as the nanoparticle diameter changes. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2017 journal article

Allosteric effects of gold nanoparticles on human serum albumin

NANOSCALE, 9(1), 380–390.

By: Q. Shao n & C. Hall n 

MeSH headings : Binding Sites; Gold / chemistry; Humans; Metal Nanoparticles / chemistry; Molecular Dynamics Simulation; Protein Binding; Protein Structure, Secondary; Serum Albumin; Serum Albumin, Human / chemistry
TL;DR: It is confirmed that nanoparticles could allosterically affect the ability of albumin to bind fatty acids, thyroxin and metals and suggested that allosteric effects must be considered when designing and deploying nanoparticles in medical and biological applications that depend on protein-nanoparticle interactions. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2016 chapter

A Discontinuous Potential Model for Protein–Protein Interactions

In Foundations of Molecular Modeling and Simulation (pp. 1–20).

By: Q. Shao n & C. Hall n 

author keywords: Coarse-grained model; Protein-protein interactions; Discontinuous molecular dynamics; Square-well potential; Osmotic second virial coefficient
TL;DR: A two-bead-per-residue model is developed that enables us to account for protein-protein interactions in a multi-protein system using discontinuous molecular dynamics simulations and investigates the performance of several bond-building strategies. (via Semantic Scholar)
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Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2016 journal article

Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study

LANGMUIR, 32(31), 7888–7896.

By: Q. Shao n & C. Hall n 

MeSH headings : Amino Acids / chemistry; Gold / chemistry; Metal Nanoparticles / chemistry; Models, Chemical
TL;DR: The binding preference of 19 natural amino acids for three gold nanoparticles with diameters of 1. (via Semantic Scholar)
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Added: August 6, 2018

2016 journal article

N-terminal Prion Protein Peptides (PrP(120-144)) Form Parallel In-register beta-Sheets via Multiple Nucleation-dependent Pathways

JOURNAL OF BIOLOGICAL CHEMISTRY, 291(42), 22093–22105.

By: Y. Wang n, Q. Shao n & C. Hall n 

author keywords: fibril; kinetics; prion disease; protein aggregation; thermodynamics; amino acid substitution; amyloid core; discontinuous molecular dynamics
MeSH headings : Amyloid / chemistry; Animals; Arvicolinae; Cricetinae; Humans; Mesocricetus; PrPC Proteins / chemistry; Protein Aggregates; Protein Structure, Secondary
TL;DR: Light is shed on the amyloid core structures underlying prion strains and how I138M, I139M, and S143N affect prion protein aggregation kinetics. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2016 journal article

Protein adsorption on nanoparticles: model development using computer simulation

JOURNAL OF PHYSICS-CONDENSED MATTER, 28(41).

By: Q. Shao n & C. Hall n 

author keywords: protein corona; discontinuous molecular dynamics simulation; adsorption model
MeSH headings : Adsorption; Computer Simulation; Kinetics; Nanoparticles; Proteins / chemistry
TL;DR: The adsorption of proteins on nanoparticles results in the formation of the protein corona, the composition of which determines how nanoparticles influence their biological surroundings and is sought to better understand corona formation by developing models that describe protein adsorptive behaviour using computer simulation results as data. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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