Hi,
This is one table (below) I use to convince my students that Evdw is
still negative when R/Rm = 2, where Rm = Ri + Rj.
To take into account water screening effect, however, one should
consider vdw attraction only while R < Rm + 2 x Rw,
where Rw is the radius of water.
hth,
Nadir
**
**
**
**
**
*1.00*
*1.000*
*1.000*
*-0.130*
*1.05*
*0.936*
*1.069*
*-0.122*
*1.10*
*0.810*
*1.234*
*-0.105*
*1.15*
*0.678*
*1.475*
*-0.088*
*1.20*
*0.558*
*1.793*
*-0.072*
*1.25*
*0.456*
*2.195*
*-0.059*
*1.30*
*0.371*
*2.692*
*-0.048*
*1.35*
*0.303*
*3.299*
*-0.039*
*1.40*
*0.248*
*4.033*
*-0.032*
*1.45*
*0.204*
*4.911*
*-0.026*
*1.50*
*0.168*
*5.957*
*-0.022*
*1.55*
*0.139*
*7.193*
*-0.018*
*1.60*
*0.116*
*8.646*
*-0.015*
*1.65*
*0.097*
*10.346*
*-0.013*
*1.70*
*0.081*
*12.324*
*-0.011*
*1.75*
*0.068*
*14.616*
*-0.009*
*1.80*
*0.058*
*17.260*
*-0.008*
*1.85*
*0.049*
*20.298*
*-0.006*
*1.90*
*0.042*
*23.776*
*-0.005*
*1.95*
*0.036*
*27.742*
*-0.005*
*2.00*
*0.031*
*32.252*
*-0.004*
--
Pr. Nadir T. Mrabet
Cellular & Molecular Biochemistry
INSERM U-724
Nancy University, School of Medicine
9, Avenue de la Foret de Haye, BP 184
54505 Vandoeuvre-les-Nancy Cedex
France
Phone: +33 (0)3.83.68.32.73
Fax: +33 (0)3.83.68.32.79
E-mail: nadir.mra...@medecine.uhp-nancy.fr
Jim Fairman wrote:
Fellow CCP4 Board Members,
What is the general consensus of the structural biology community for
a range of distances that would be considered a Van der Waals
contact/interaction (eg: hydrogen bonds are usually considered to be
2.5-3.5 angstroms not including the hydrogen atoms)?
Cheers, Jim
--
Jim Fairman
Graduate Research Assistant
Department of Biochemistry, Cellular, and Molecular Biology (BCMB)
University of Tennessee -- Knoxville
216-368-3337 jfair...@utk.edu <mailto:jfair...@utk.edu>
james.fair...@case.edu <mailto:james.fair...@case.edu>
