Program for H-bond prediction?

Miri Hirshberg m-hirshb at anika.nimr.mrc.ac.uk
Mon Aug 18 10:58:47 EST 1997


there are many packages to calculate Hbonds. To name a few

act - part of CCP4
naomi - http://www.ocms.ox.ac.uk/~smb/Software/N_details/naomi.htmls:
hbplus - I K Mcdonald, D T Jones, D Naylor and J M Thornton 1993
       - mcdonald at uk.ac.ucl.bsm.bioc.bsm
Miri
m-hirshb at anika.nimr.mrc.ac.uk

>Dear fellow X-plorer
>I consider writing a program that lists all (possible) (non-water-mediated)
>hydrogen bonds, based on coordinates of a crystal structure.

>Before starting this project, i want to make sure that i am not re-inventing 
>the bicycle.

>Does anyone know of a similar program, either shareware or low-cost?

>(This question is not directly Xplor-related; but i cannot think 
>of a better group of people to address it to ...)

>Thanks a lot!
>
>
>---------------------------------------------------------------------
>Lena Nekludova          | HHMI/MIT, Pabo Lab        | (617) 258-5881
>Scientific programmer   | 68-580, Dept of Biology   | lena at pabo1.mit.edu
>                        | Cambridge, MA, 02139      |




More information about the X-plor mailing list