2007 Volume 80 Issue 6 Pages 1114-1123
Multibaric–multithermal (MUBATH) simulation can escape from local-minimum free-energy states, and one can obtain accurate thermodynamic quantities as functions of any temperature and pressure from a single simulation run. We performed a MUBATH molecular dynamics simulation of an alanine dipeptide in explicit water. The MUBATH simulation sampled the states of PII, C5, αR, αP, and αL. On the other hand, the conventional isobaric–isothermal simulation was trapped in local-minimum free-energy states and sampled only a few of them. We calculated the partial molar enthalpy and partial molar volume from the MUBATH simulation. Our results were in accord with those from Raman spectroscopy.
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