122 citations · 272 across the 6 of their papers we have counts for
6 papers
All-atom Molecular Dynamics Simulations of the Projection Domain of the Intrinsically Disordered htau40 Protein
Natalie E. Sanborn, N. Robert Hayre, Rajiv R. P Singh +1
We have performed all atom molecular dynamics simulations on the projection domain of the intrinsically disordered htau40 protein. After generating a suitable ensemble of starting…
Simulated Cytoskeletal Collapse via Tau Degradation
Austin Sendek, Henry R. Fuller, N. Robert Hayre +2
We present a coarse-grained two dimensional mechanical model for the microtubule-tau bundles in neuronal axons in which we remove taus, as can happen in various neurodegenerative c…
Application of the G-JF Discrete-Time Thermostat for Fast and Accurate Molecular Simulations
Niels Grønbech-Jensen, Natha Robert Hayre, Oded Farago
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popula…
Thermodynamic properties of the Yb2Ti2O7 pyrochlore as a function of temperature and magnetic field: validation of a quantum spin ice exchange Hamiltonian
N. R. Hayre, K. A. Ross, R. Applegate +3
The thermodynamic properties of the pyrochlore Yb2Ti2O7 material are calculated using the numericallinked-cluster (NLC) calculation method for an effective anisotropic-exchange spi…
Is the Yb2Ti2O7 pyrochlore a quantum spin ice?
R. Applegate, N. R. Hayre, R. R. P. Singh +3
We use numerical linked cluster (NLC) expansions to compute the specific heat, C(T), and entropy, S(T), of a quantum spin ice model of Yb2Ti2O7 using anisotropic exchange interacti…
Evaluating force field accuracy with long-time simulations of a tryptophan zipper peptide
Natha R. Hayre, Rajiv R. P. Singh, Daniel L. Cox
We have combined a custom implementation of the fast multiple-time-stepping LN integrator with parallel tempering to explore folding properties of small peptides in implicit solven…