Journal of Physical Chemistry B, Vol.112, No.5, 1525-1532, 2008
Simulating temperature jumps for protein folding
We present a new computational methodology aimed to calculate the thermodynamics and kinetics of peptide folding. We focus in particular on temperature jump experiments of folding rates and show how a combination of replica exchange molecular dynamics (REMD) followed by multiplexed molecular dynamics starting from structures taken from the REMD runs can be used to extract properties in line with experiments. A model system, alanine(20), is studied in this article as a proof of principle and used to describe the methodology.