Subject: CCL:MD calculation of biological membranes

From: [email-masked] (村上 守生)
Date: Thu, 3 Aug 1995 15:59:33 +0900

Inquiry about MD calculation of the mimetic of biological membranes

Dear CCLers:

     I am studying the interaction between the biological membrane and 
lipophilic molecules such as α-tocopherol, using the model membrane
such as L-α-phosphatidylcholine liposomes with ESR (electron spin 
resonance) spin-label technique.
     I would like to simulate this interaction and to calculate the 
trajectories of the lipophilic molecules or amphiphilic molecules in 
the membrane mimetic system, using the molecular dynamics (MD) 
calculation.

     I am reading the paper as follows.
"A Novel Computational Mimetic of Biological Membranes in Molecular 
 Dynamics Simulations",  
Wolfgang Guba et al.,  J.Phys.Chem., 98, 23-27 (1994)
In this paper, a biphasic H2O/CCl4 sysyem as a membrane mimetic was 
adopted for molecular dynamics simulations, and the correct orientation 
of amphiphilic molecules (linolenic and stearic acid) and the phase 
preference of a lipophilic molecule (squalene) for the hydrophobic 
phase could be reproduced.
   
     Please inform me about the same kind of papers related to molecular 
dynamics simulation of the membrane mimetic system.
If possible, please tell me the limitation of the MD calculation in the 
case of applying to the membrane system.    Thank you for your courtesy.

Sincerely,
 
Morio Murakai  (E-mail;  [email-masked])  

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            Morio Murakami
       Molecular Chemistry Laboratory
       Pharmaceutical Research Division
       Takeda Chemical Industries, LTD.

  2-17-85, Jusohonmachi, Yodogawa-ku, Osaka 532, JAPAN 

   E-mail.   [email-masked]
   FAX         81-6-300-6306
   TEL         81-6-300-6618 
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