Yingjie Peng wrote:
..
After I have solved my strucutre, I have found my target ligand bound
at the potential binding site. Also, I have
found that there are two more ligand molecules bound along the path
from solvent to the binding site. I think this
can enrich the ligand to binding site, enhan
Agreed, the Macbook is a good price (plus I overlooked the Core2Duo
processor - thanks) but I was thinking of getting something with more
screen real estate after being spoiled looking at cinema displays all
day. For some reason the Pro just seems poorly priced when you compare
it on features
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)
Stephen,
Its not my intention to woo you to buy an apple product.
I bought an ibook (NOT the macbook pro) more than 5 years ago (1.2 GHz,
upgraded to
1.25 GB RAM and 160 GB hard drive). Still as fast as many new pc based laptops
(I have
two of these in my home but rarely use them). I have every
You don't need a MacBook Pro. The bottom of the line MacBook will work
fine for crystallography ($999).
On the other hand, my experience with Ubuntu is that it is also fine
for crystallography software. The only real issues are hardware
drivers (especially video, sound, & wireless). But if
Dear BBers,
I would like to treat myself to a new laptop which will be my
primary use machine (i.e I want to run all the usual crystallography
packages, hopefully write a few papers, watch Lost online and pay the
bills when needs be). Although I am an ardent Apple fan I find it
difficult t
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
--
Hi Dirk,
thanks a lot for your feedback.
If you refine a macromolecular structure with phenix.refine using TLS
and isotropic B-factors, the resulting PDB file will have the
effective isotropic B-factors and their anisotropic corrections as
ANISOU cards from both the TLS components and the ind
Hello all,
Does anybody happen to know any programs capable of designing small
inhibitors from a known protein-ligand crystal structure? Many thanks.
best,
Ray Changrui Lu
Cornell University
We are running the eCheminfo drug
discovery workshop week at Oxford University this year the week of 20 - 24 July. Workshop groups will study
problems with hands-on examples using computational drug discovery methods and discuss issues highlighted by
examples and Case Studies presented by instructo
Title: First Announcement: 7th International NCCR Symposium on New Trends in Structural Biology
Hi Cristina,
there is another symposium which is might be very interesting.
http://www.structuralbiology.uzh.ch/symposium2009
panda
First Announcement:
7th INTERNATIONAL NCCR SYMPOSIUM ON NEW
> -Original Message-
> From: owner-ccp...@jiscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk]
On
> Behalf Of Francis E Reyes
> Sent: 18 February 2009 23:32
> To: ccp4bb@jiscmail.ac.uk
> Subject: educational opportunity: Difference between SIRAS and SAD?
>
> (here scattering and dispersion
Dear CCP4ers and phenix developers,
although, this is not the phenix mailing list, this might still be
useful for users as a pointer and for the developers of phenix for,
maybe, improving phenix.
If you refine a macromolecular structure with phenix.refine using TLS
and isotropic B-factors
Hi -
Single isomorphous replacement with anomalous scattering uses two
datasets that are isomorphous while using the anomalous signal in one
(here scattering and dispersion are synonymous?). How does SIRAS use
the anomalous scattering signal that's different than a single
wavelength anomalous di
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