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Comparison of the Molecular Mechanics+Generalized Born/Surface Area and the Ab Initio+Monte Carlo Simulation Methods in Estimating Conformational Equilibria in Aqueous Solution.

Peter I. NagyJoseph E. BitarDouglas A. Smith
Published in: J. Comput. Chem. (1994)
Keyphrases
  • monte carlo simulation
  • monte carlo
  • machine learning
  • computational cost
  • fixed point