Re: your mail

From: Krzysztof Murzyn <ubmurzyn_at_cyf-kr.edu.pl>
Date: Thu 22 Feb 2001 11:45:36 +0100 (MET)

> has anybody an idea how to measure a volume of the cavity inside protein
> along MD trajectry?
>
Hi,

There's an excelent (and accurate) way to perform such calculations. The
analytic way to compute surface and volume of cavities in molecular
systems was published in Liang et al. Proteins, 1998, 33:1-17 (there're in
fact two articles, the first describes the method - alpha shapes, the
second shows an application..).

Regards,

Krzysztof
Received on Thu Feb 22 2001 - 02:45:36 PST
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