5 citations · 9 across the 5 of their papers we have counts for
6 papers
Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions
Felicity F. Nielson, Sean M. Colby, Dennis G. Thomas +2
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection o…
Advancing Standards-Free Methods for the Identification of Small Molecules in Complex Samples
Jamie R. Nuñez, Sean M. Colby, Dennis G. Thomas +7
The current gold standard for unambiguous identification in metabolomics analysis is based on comparing two or more orthogonal properties from the analysis of authentic, pure refer…
ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification
Sean M. Colby, Dennis G. Thomas, Jamie R. Nunez +8
Comprehensive and confident identifications of metabolites and other chemicals in complex samples will revolutionize our understanding of the role these chemically diverse molecule…
Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations
Xiu Yang, Huan Lei, Peiyuan Gao +3
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determine…
GIBS: A grand-canonical Monte Carlo simulation program for simulating ion-biomolecule interactions
Dennis G. Thomas, Nathan A. Baker
The ionic environment of biomolecules strongly influences their structure, conformational stability, and inter-molecular interactions.This paper introduces GIBS, a grand-canonical…
The role of correlation and solvation in ion interactions with B-DNA
Maria L. Sushko, Dennis G. Thomas, Suzette A. Pabit +3
The ionic atmospheres around nucleic acids play important roles in biological function. Large-scale explicit solvent simulations coupled to experimental assays such as anomalous sm…