<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear all,<br><br>I'd like to do folding simulations of a short peptide on membrane surface using REMD using atomistic FF. But the problem is that membrane will disrupt at high temperatures. To maintain the membrane structure, I am thinking the following two methods:<br><br>(1) To use different coupling temperature for different groups (e.g., keeping membrane at 323K for all the replicas, but keeping peptide and water with different temperatures). Will this lead to artifact? <br><br>(2) If this leads to serious artifact, I may need to use constraints on the membrane, as mentioned in the paper from Berkowitz group.<br><br>Is there any other method for the above problem?<br><br>Any comments is greatly appreciated, thank you in advance,<br><br>Cheers,<br>Jianguo<br><br> <br><br></div>
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