Entropy-sampling Monte Carlo

A novel approach to protein conformation is the entropy-sampling Monte Carlo method (ESMC), which is described in detail in another contribution to this volume. The method provides a complete thermodynamic description of protein models, but it is computationally quite expensive. However, because of the underlying data-parallel structure of ESMC algorithms, computations could be done on massively parallel computers essentially without the communication overhead typical for the majority of other simulation techniques. This technique will undoubtedly be applied to numerous systems in the near future. 

ENTROPY SAMPLING MONTE CARLO FOR POLYPEPTIDES AND PROTEINS... 

CBMC = conformational-biased Monte Carlo ESMC = entropy sampling Monte Carlo MCM = Monte Carlo plus minimization. 

BD = Brownian dynamics ESMC = entropy sampling Monte Carlo RMSD = root mean square deviation TIM = triose phosphate isomerase. 

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