Dear Roman,

In theory YES. Is it useful? It depends how much time and effort you want to invest in it. Please take a look at FAQs 8-12, to see how you can add restrains manually.

Also we encourage people to post questions to MODELLER list directly, so that other members of the community can benefit from this correspondence.

Lep pozdrav, Bozidar

-----Original Message----- From: Roman Jerala [mailto:roman@hp14.cmm.ki.si] Sent: Tuesday, February 12, 2002 3:55 PM To: bozidar@salilab.org Subject: Docking with modeller ?

Dear Bozidar,

can you tell me if it is possible (and usefull) to use Modeller for docking or modelling complexes. In principle if restraints (such as NOEs or perhaps chemical shift changes, which are more "fuzzy") can be entered this should in principle drive the ligand to the correct position. With best regards,

Roman

------------------------------------------------------- Asst. prof. Roman Jerala, PhD Laboratory for molecular modelling and NMR spectroscopy National Institute of Chemistry POB 660 Hajdrihova 19 SI-1000 Ljubljana SLOVENIA

Tel: +386 1 476 0376 Fax: +386 1 476 0300 E-mail: roman.jerala@ki.si