Here is the original article.
Distinction between the weak hydrogen bond and the van der Waals
interaction
Thomas Steiner*a and Gautam R. Desiraju*
Chem. Commun., 1998 891-892
On Thu, Feb 19, 2009 at 11:27 PM, Pius Padayatti wrote:
> Table 1 Numerical data for X–H···Y contacts with H···Y < 3.0 Å
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
**
**
Table 1 Numerical data for X–H···Y contacts with H···Y < 3.0 Å (2.7 Å for
H···H contacts). Data for normalised H-atom positions
MeanMeanMean
Contact typeNumber H···Y (Å) X···Y (Å) X–H···Y (°)
C(sp3)–O–H···ONC33301.974(6)
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
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