143 citations · 195 across the 3 of their papers we have counts for
3 papers
cond-mat.stat-mech2017★ 143 cited
A variational conformational dynamics approach to the selection of collective variables in metadynamics
James McCarty, Michele Parrinello
In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for stud…
cond-mat.stat-mech2015★ 52 cited
Variationally Optimized Free Energy Flooding for Rate Calculation
James McCarty, Omar Valsson, Pratyush Tiwary +1
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Vals…
cond-mat.soft2009
Multiscale Modeling of Coarse-Grained Macromolecular Liquids
J. McCarty, I. Y. Lyubimov, M. G. Guenza
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer li…