Re: confines volume effects

From: Nicholas M Glykos (
Date: Fri Feb 15 2013 - 04:04:29 CST

> questions the value of explicit solvent simulations in PBC on unfolded
> proteins

All folding simulations reported in recent years were started from the
proteins in the extended state. Fig.1 from the 2011 Science paper by the
Shaw group (vol.334, p.517) should be evidence enough that explicit
solvent folding simulations with PBC-PME are both do-able and highly

            Nicholas M. Glykos, Department of Molecular Biology
     and Genetics, Democritus University of Thrace, University Campus,
  Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620,
    Ext.77620, Tel (lab) +302551030615,

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