scholarly journals Extending Fragment Based Free Energy Calculations with Library Based Monte Carlo Simulation: Annealing in Interaction Space

2011 ◽  
Vol 100 (3) ◽  
pp. 154a ◽  
Author(s):  
Steven Lettieri ◽  
Artem B. Mamonov ◽  
Daniel M. Zuckerman
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Free Energy ◽  
Interaction Space ◽  
Free Energy Calculations ◽  
Energy Calculations

Monte Carlo free energy calculations using electronic structure methods

2008 ◽  
Vol 128 (15) ◽  
pp. 154110 ◽  
Author(s):  
Daniel R. Matusek ◽  
Sébastien Osborne ◽  
Alain St-Amant
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Electronic Structure ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Electronic Structure Methods

scholarly journals Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

2020 ◽  
Vol 16 (10) ◽  
pp. 6061-6076
Author(s):  
Gregory A. Ross ◽  
Ellery Russell ◽  
Yuqing Deng ◽  
Chao Lu ◽  
Edward D. Harder ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Water Sampling ◽  
Grand Canonical Monte Carlo ◽  
Energy Calculations ◽  
Grand Canonical
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