Subject: cyclodextrin inclusion complexes summary

From: Gerd Bruno da Rocha <[email-masked]>
Date: Thu, 27 Nov 1997 13:29:04 -0200

Dear all,

Many thanks to those who responded! Here is a brief summary of the
responses I received.

      Best regards,

My original question was:

Could someone give me any references or suggestions of the most
appropriate force field for calculations of cyclodextrin inclusion
complexes ?  

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summary:

Dear Gerd,
Your question has no simple answer. It depends very much on what you
want to study. In my own experience, MM2 and MM3 force fields do give
reasonable results on geometrical data for inclusion of low polar
organic molecules. Not much can be said on energetics since no solvent
model is included into MM3, although they seem to reproduce correctly
the energy differences between bimodal complexes. In contrast, AMBER is
able to deal with many more types of molecules, although it is more
difficult to use. The energy involved in the inclusion process is highly
dependent of the solvent used. So, any force field containing good
solvent models is worth thinking if your interest is to study
interaction energy.
Hope this helps you.
-- 
Carlos JAIME
Dept. Quimica, Univ. Autonoma de Barcelona
08193 Bellaterra (Barcelona), SPAIN
Phone: ++34-3-581 2591;  Fax: ++34-3-581 1265 or ++34-3-581 2477

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During my PhD study I have successfully applied the GROMOS forcefield
for molecular dynamics simulations of cyclodextrin complexes:

J. Biomol. Struct. Dyn. 9(6) 1992 1269-1283
J. Am. Chem. Soc. 116 1994 6293-6302

The GROMOS forcefield can be obtained from 
Prof. W. van Gunsteren
ETH Zentrum
CH8092 Zurich
Switserland

success, Steven
-----------------------------------------------------------------------
Dr. Steven P. van Helden      E-mail: [email-masked]
CMC group RK2330              Phone:  31-412-661921 
NV Organon                    Fax:    31-412-662539 
P.O. Box 20
5340 BH OSS  The Netherlands
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Dear Gerd

It seems to me that You are planning to perform docking of molecules
into
cyclodextrin. So intermolecular interactions are predominent and in this
case Bill Jorgensen's OPLS force field is the more appropriate to me.

regards 
Gerard Vergoten
[email-masked]

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Dear Gerd,
        I'm working on cyclodextrins too and use the AMBER force field
with the GLYCAM implementation. 
        Have a look for it at:
http://www.amber.ucsf.edu/amber/ff94_glycam.html

Hope it helps
regards

Bruno

Dr Bruno Manunza
DISAABA (Dept. of Agricultural Environm. Sci)
University of Sassari
V.le Italia 39
07100 Sassari, ITALY
phone: 39 79 229215
fax:   39 79 229276
e-mail: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
web: http://antas.agraria.uniss.it

-- 
***********************************************************************
                  Universidade Federal de Pernambuco

                Centro de Ciencias Exatas e da Natureza

                  Departamento de Quimica Fundamental

                        http://www.dqf.ufpe.br

                         Recife - PE - Brazil                

	Gerd Bruno da Rocha               E-Mail : [email-masked]          
                                                 : [email-masked]

                  MSc Student in Computational Chemistry

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