24 citations · 48 across the 15 of their papers we have counts for
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physics.bio-ph2009★ 5 cited
Weighted Ensemble Path Sampling for Multiple Reaction Channels
Bin W. Zhang, David Jasnow, Daniel M. Zuckerman
Finding and sampling multiple reaction channels for molecular transitions remains an important challenge in physical chemistry. Here we show that the weighted ensemble (WE) path sa…
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…