82 citations · 496 across the 14 of their papers we have counts for
14 papers
Chemical Potential of a Flexible Polymer Liquid in a Coarse-Grained Representation
Mohammadhasan Dinpajooh, Jonathan Millis, James Donley +1
While the excess chemical potential is the key quantity in determining phase diagrams, its direct computation for high-density liquids of long polymer chains has posed a significan…
Identifying the leading dynamics of ubiquitin: a comparison between the tICA and the LE4PD slow fluctuations in amino acids' position
Eric Beyerle, Marina Guenza
Molecular Dynamics (MD) simulations of proteins implicitly contain the information connecting the atomistic molecular structure and proteins' biologically relevant motion, where la…
Mode Localization in the Cooperative Dynamics of Protein Recognition
J. Copperman, M. G. Guenza
The biological function of proteins is encoded in their structure and expressed through the mediation of their dynamics. Local fluctuations are known to initiate biologically relev…
Predicting protein dynamics from structural ensembles
J. Copperman, M. G. Guenza
The biological properties of proteins are uniquely determined by their structure and dynamics. A protein in solution populates a structural ensemble of metastable configurations ar…
Thermodynamically Consistent Coarse-Graining of Polymers
M. G. Guenza
Book Chapter from "Coarse-Grained Modeling of Biomolecules" part of the submitted "Series in Computational Biophysics"
An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale
J. McCarty, A. J. Clark, J. Copperman +1
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic…