From owner-chemistry@ccl.net Sat Sep 22 13:37:00 2012 From: "Nikolay Igorovich Rodionov nirodion::syr.edu" To: CCL Subject: CCL: Measuring Lennard Jones Interaction Potential Message-Id: <-47650-120921210605-31962-pNyWC1sW9ima8J8Rp2H0kQ..server.ccl.net> X-Original-From: Nikolay Igorovich Rodionov Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_CC82872E442DNirodionsyredu_" Date: Sat, 22 Sep 2012 01:05:51 +0000 MIME-Version: 1.0 Sent to CCL by: Nikolay Igorovich Rodionov [nirodion[-]syr.edu] --_000_CC82872E442DNirodionsyredu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi all, Could someone please recommend a piece of software that can measure the int= eraction energy between a protein and the solvent molecules around it? I am= looking for a program that does Lennard Jones calculations but I will sett= le for something for something else if it gives me similar information. I am trying to define the surface a protein macrostructure as the atoms tha= t interact with the external solvent atoms, so I need to know how deep in t= he protein the solvent-solute interactions persist. Thanks, Nikolay Rodionov Nikolay Rodionov| MBA Candidate & B.S. Bioengineering 2015 Martin J. Whitman School of Management & L.C. Smith College of Engineering = at Syracuse University Syracuse, New York 13244 Phone: 281.301.9401| Email: Nirodion(a)syr.edu --_000_CC82872E442DNirodionsyredu_ Content-Type: text/html; charset="us-ascii" Content-ID: Content-Transfer-Encoding: quoted-printable
Hi all,

Could someone please recommend a piece of software that can measure th= e interaction energy between a protein and the solvent molecules around it?= I am looking for a program that does Lennard Jones calculations but I will= settle for something for something else if it gives me similar information. 

I am trying to define the surface a protein macrostructure as the atom= s that interact with the external solvent atoms, so I need to know how deep= in the protein the solvent-solute interactions persist.

Thanks,
Nikolay Rodionov 

= = Nikolay Rodionov| MBA Candidate & B.S. Bioengineering 2015

= Martin J. Whitman School of Management & L.C. Smith College of Engineering at Syracuse University

Syracuse, New York 13244

= Phone: 281.301.9401| Email: Nirodion(a)syr.edu



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