2.6k citations · 3k across the 23 of their papers we have counts for
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Understanding Nucleic Acid Structural Changes by Comparing Wide-Angle X-ray Scattering (WAXS) Experiments to Molecular Dynamics Simulations
Suzette A. Pabit, Andrea M. Katz, Igor S. Tolokh +4
Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known com…
Smoothed Dissipative Particle Dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations
Huan Lei, Nathan A. Baker, Lei Wu +3
Thermal fluctuations cause perturbations of fluid-fluid interfaces and highly nonlinear hydrodynamics in multiphase flows. In this work, we develop a novel multiphase smoothed diss…
An ISA-Tab specification for protein titration data exchange
Chase P. Dowling, Elizabeth Jurrus, Sylvia Johnson +1
Data curation presents a challenge to all scientific disciplines to ensure public availability and reproducibility of experimental data. Standards for data preservation and exchang…
Energy Minimization of Discrete Protein Titration State Models Using Graph Theory
Emilie Purvine, Kyle Monson, Elizabeth Jurrus +2
There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states…
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…
Enhancing Sparsity of Hermite Polynomial Expansions by Iterative Rotations
Xiu Yang, Huan Lei, Nathan A. Baker +1
Compressive sensing has become a powerful addition to uncertainty quantification in recent years. This paper identifies new bases for random variables through linear mappings such…