2 papers
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…
physics.bio-ph2008
A library-based Monte Carlo technique enables rapid equilibrium sampling of a protein model with atomistic components
Artem B. Mamonov, Divesh Bhatt, Derek J. Cashman +1
There is significant interest in rapid protein simulations because of the time-scale limitations of all-atom methods. Exploiting the low cost and great availability of computer mem…