53 citations · 91 across the 3 of their papers we have counts for
3 papers
Reaction Coordinates for Conformational Transitions using Linear Discriminant Analysis on Positions
Subarna Sasmal, Martin McCullagh, Glen M. Hocky
In this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic positions in two different states of a biomolecule produces a good reaction coordinate betwee…
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories
Heidi Klem, Glen M. Hocky, Martin McCullagh
Determining the optimal number and identity of structural clusters from an ensemble of molecular configurations continues to be a challenge. Recent structural clustering methods ha…
Implicit Solvation Using the Superposition Approximation (IS-SPA): Extension to Polar Solutes in Chloroform
Peter T. Lake, Max A. Mattson, Martin McCullagh
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on ap…