Monte Carlo simulation of water behavior around the dipeptide N-acetylalanyl-N-methylamide

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Science  09 May 1980:
Vol. 208, Issue 4444, pp. 599-601
DOI: 10.1126/science.7367882


Applications of Monte Carlo and molecular dynamics computer simulation techniques indicate that they are potentially powerful tools for understanding biological systems at the molecular level. The Monte Carlo technique can be used to study the solvent structure around a small peptide and the effect of the aqueous environment on the conformational equilibria of the peptide.