2 citations · 3 across the 3 of their papers we have counts for
3 papers
physics.comp-ph2010★ 2 cited
Automated sampling assessment for molecular simulations using the effective sample size
Xin Zhang, Divesh Bhatt, Daniel M. Zuckerman
To quantify the progress in development of algorithms and forcefields used in molecular simulations, a method for the assessment of the sampling quality is needed. We propose a gen…
physics.bio-ph2009★ 1 cited
Rapid sampling of all-atom peptides using a library-based polymer-growth approach
A. B. Mamonov, X. Zhang, D. M. Zuckerman
We adapted existing polymer growth strategies for equilibrium sampling of peptides described by modern atomistic forcefields with implicit solvent. The main novel feature of our ap…
physics.bio-ph2009
Absolute free energies estimated by combining pre-calculated molecular fragment libraries
Xin Zhang, Artem B. Mamonov, Daniel M. Zuckerman
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practica…