162 citations · 894 across the 45 of their papers we have counts for
Showing q-bio.QMShow all
2 papers · 1 filter
q-bio.QM2010★ 1 cited
Extending fragment-based free energy calculations with library Monte Carlo simulation: Annealing in interaction space
Steven Lettieri, Artem B. Mamonov, Daniel M. Zuckerman
Pre-calculated libraries of molecular fragment configurations have previously been used as a basis for both equilibrium sampling (via "library-based Monte Carlo") and for obtaining…
q-bio.QM2006★ 2 cited
The structural de-correlation time: A robust statistical measure of convergence of biomolecular simulations
Edward Lyman, Daniel M. Zuckerman
Although atomistic simulations of proteins and other biological systems are approaching microsecond timescales, the quality of trajectories has remained difficult to assess. Such a…