Thread: [Apbs-users] protein-protein interaction energies
Biomolecular electrostatics software
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From: Madhumalar A. <mad...@bi...> - 2006-10-12 11:10:26
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Dear users, I am looking at the binding energies for the formation of dimer, trimer, using APBS. Would like to know the general range of these binding free energies. Thanks for any help. Madhu |
From: Nathan B. <nat...@ma...> - 2006-10-13 11:39:11
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Hi Madhu -- These energies are *very* system-dependent and can range from 100s of kJ/mol in both favorable and unfavorable interactions. Often, unfavorable electrostatic interactions (e.g., due to desolvation of a charged interface) can be offset by apolar solvation terms modeled by surface area, volume, and dispersive interactions. In summary: there aren't many generalizations that can be made here. Of course, if you're seeing *very large* (1000s of kJ/mol), there's probably something wrong with the simulation. Thanks, Nathan On Oct 12, 2006, at 6:10 AM, Madhumalar Arumugam wrote: > Dear users, > I am looking at the binding energies for the formation of dimer, > trimer, using APBS. Would like to know the general range of these > binding free energies. > > Thanks for any help. > Madhu > > > > > > > > > > ---------------------------------------------------------------------- > --- > Using Tomcat but need to do more? Need to support web services, > security? > Get stuff done quickly with pre-integrated technology to make your > job easier > Download IBM WebSphere Application Server v.1.0.1 based on Apache > Geronimo > http://sel.as-us.falkag.net/sel? > cmd=lnk&kid=120709&bid=263057&dat=121642 > _______________________________________________ > apbs-users mailing list > apb...@li... > https://lists.sourceforge.net/lists/listinfo/apbs-users > -- Assistant Professor, Dept. of Biochemistry and Molecular Biophysics Center for Computational Biology, Washington University in St. Louis Web: http://cholla.wustl.edu/ |