James S. Peerless

Works (5)

Updated: July 5th, 2023 15:39

2021 journal article

Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61(4), 1745–1761.

By: J. Peerless n, A. Kwansa n, B. Hawkins n, R. Smith n  & Y. Yingling n 

MeSH headings : Machine Learning; Molecular Dynamics Simulation; Solvents; Static Electricity; Uncertainty
TL;DR: The results indicate that the effect of partial charge variance on bulk properties, such as solubility parameters, diffusivity, dipole moment, and density, measured from MD simulations is significant; however, measured properties are observed to be less sensitive to partial charges of less accessible atoms. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: March 18, 2021

2019 journal article

High-Performance Chromatographic Characterization of Surface Chemical Heterogeneities of Fluorescent Organic–Inorganic Hybrid Core–Shell Silica Nanoparticles

ACS Nano, 13(2), 1795–1804.

By: T. Gardinier *, F. Kohle *, J. Peerless n, K. Ma *, M. Turker *, J. Hinckley *, Y. Yingling n , U. Wiesner *

Contributors: T. Gardinier *, F. Kohle *, J. Peerless n, K. Ma *, M. Turker *, J. Hinckley *, Y. Yingling n , U. Wiesner *

author keywords: nanoparticle heterogeneity; nanoparticle characterization; surface chemistry heterogeneity; nanoparticle surface functionalization; high-performance liquid chromatography; fluorescence correlation spectroscopy; molecular dynamics
MeSH headings : Chromatography, High Pressure Liquid / methods; Nanomedicine / methods; Nanoparticles / chemistry; Silicon Dioxide / chemistry
TL;DR: Applying a combination of high-performance liquid chromatography and gel permeation chromatography to ultra-small (<10 nm diameter) poly(ethylene glycol)-coated (PEGylated) fluorescent core-shell silica nanoparticles elucidate here previously unknown surface heterogeneities resulting from varying dye conjugation to nanoparticle silica cores and surfaces. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, Crossref, ORCID, NC State University Libraries
Added: March 25, 2019

2018 journal article

Progress in ligand design for monolayer-protected nanoparticles for nanobio interfaces

Biointerphases, 13(6), 06D502.

By: M. Manning  n, A. Kwansa n, T. Oweida n, J. Peerless n, A. Singh n & Y. Yingling n 

Contributors: M. Manning  n, A. Kwansa n, T. Oweida n, J. Peerless n, A. Singh n & Y. Yingling n 

MeSH headings : Drug Carriers / chemistry; Humans; Nanomedicine / economics; Nanomedicine / methods; Nanomedicine / trends; Nanoparticles / chemistry; Surface Properties; Technology, Pharmaceutical / economics; Technology, Pharmaceutical / methods; Technology, Pharmaceutical / trends
TL;DR: A comprehensive understanding of ligand design principles lies in the cost associated with synthesizing and characterizing diverse ligand chemistries and the ability to carefully assess the structural integrity of biomolecules upon interactions with nanoparticles. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, Crossref, ORCID, NC State University Libraries
Added: December 3, 2018

2017 review

Advances in Molecular Modeling of Nanoparticle Nucleic Acid Interfaces

[Review of ]. BIOCONJUGATE CHEMISTRY, 28(1), 3–10.

By: J. Nash n, A. Kwansa n, J. Peerless n, H. Kim n & Y. Yingling n 

Contributors: J. Nash n, A. Kwansa n, J. Peerless n, H. Kim n & Y. Yingling n 

MeSH headings : Ligands; Models, Molecular; Nanoparticles / chemistry; Nucleic Acids / chemistry; Solvents / chemistry
TL;DR: This Topical Review briefly review computational methods relevant to the interactions of inorganic NPs and nucleic acids and highlight recent insights obtained from various computational methods that were applied to studies of in organic nanoparticle-nanoparticle and nanoparticles-nucleic acid interfaces. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2015 journal article

Fullerenes in Aromatic Solvents: Correlation between Solvation-Shell Structure, Solvate Formation, and Solubility

JOURNAL OF PHYSICAL CHEMISTRY B, 119(49), 15344–15352.

By: J. Peerless n, G. Bowers n, A. Kwansa n & Y. Yingling n 

Contributors: Y. Yingling n , A. Kwansa n, G. Bowers n & J. Peerless n

TL;DR: The determined dependence of the solvation-shell structure on the geometric shape of the solvent might allow for enhanced control of fullerene solution-phase behavior during processing by chemically tailoring the solvent molecular structure, potentially diminishing the need for costly and environmentally harmful halogenated solvents and/or additives. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

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