From cletner@remcure.bmb.wright.edu Wed Jul 6 13:51:35 1994 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.9/930601.1506) id MAA00324; Wed, 6 Jul 1994 12:57:21 -0400 Received: by remcure.bmb.wright.edu (920330.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA16176; Wed, 6 Jul 94 12:47:46 -0700 Date: Wed, 6 Jul 1994 12:42:14 -0700 (PDT) From: Charles Letner Subject: More on protonation states in proteins To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello again, I need to update my summary from earlier this morning. Below is another reply I recieved. I must add one other reference I've come across today. For me, this has been one of those papers that sends my mind realing over the possbilities that exist. You might concider taking a look at this if your at all interested in protonation of proteins. Bashford & Gerwert (1992) L. Mol. Bio., 224, 473-486. Best regards, Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu ---------- Forwarded message ---------- From: Eberhard von Kitzing Dear Charles Letner, The following article might help: %0 Journal Article %A Russel, S. T. %A Warshel, Arieh %D 1985 %T Calculations of Electrostatic Energies in Proteins; The Energetics of Ionized Groups in Bovine Pancreatic Trypsin Inhibitor %J Journal of Molecular Biology %V 185 %P 389-404 %K electrostatic energy, proteins, intrinsic pK values, Bovine Pancreatic Trypsin Inhibitor, solvation energy, solvation energy, protein dipoles Langevin dipoles, force field design %0 Journal Article %A Reynolds, John C. L. %A Cooke, Kristi Forrest %A Northrup, Scott H. %D 1990 %T Electrostatic and Diffusional Dynamics in the Carbonic Anhydrase Active Site Channel %J Journal of Physical Chemistry %V 94 %P 985-991 %K diffusion, Brownian dynamics, pK values, electrostatic interaction ------------------------------------------------------------------------- Eberhard von Kitzing Max-Planck-Institut fuer Medizische Forschung Jahnstr. 29, D69120 Heidelberg, FRG Carl-Zuckmayer Str. 17, D69126 Heidelberg (privat) FAX : +49-6221-486 459 (work) Tel.: +49-6221-486 467 (work) Tel.: +49-6221-385 129 (home) internet: vkitzing@sunny.MPImF-Heidelberg.mpg.de