Subject: Summary-NMR Software

From: Juan Frau <[email-masked]>
Date: Tue, 29 Sep 1998 13:10:58 UTC+0100

Original question about NMR Software:

Hi everybody,

We are planning to get the conformation of some strcutures using
parameters obtained from NOE calculations.

We would like to know which kind of software could be useful for 
this job.
Thanks in advance.

**********************************************************************

Dr. Juan Frau
Universitat Illes Balears
Departament de Quimica
Crta Valldemossa, km. 7.5
Palma de Mallorca- 07071
Spain

Email: [email-masked]
FAX: 34 71 17 34 26
*********************************************************************

ANSWERS:

ANS.1 
From:       Quoc Tuan DO <[email-masked]>
To:         Juan Frau <[email-masked]>
Subject:    Re: CCL:NMR software
References: inbox:581

Hola !

Creo que DYANA (de Wuthrich de ETH) es muy bien para estas calculaciones.
Esta nueva version es mas de prisa que DIANA, y se puede calcular dinamicas en
torsional espacio.

Espero que eso puede ayudarte.

Quoc Tuan

ps: mil perdones para mi castillano, pero me gusta mucho este palabra ;-)

Juan Frau wrote:

> Hi everybody,
>
> We are planning to get the conformation of some strcutures using
> parameters obtained from NOE calculations.
>
> We would like to know which kind of software could be useful for
> this job.
> Thanks in advance.
>
>   ------------------------------------------------------------------------
>
> **********************************************************************
>
> Dr. Juan Frau
> Universitat Illes Balears
> Departament de Quimica
> Crta Valldemossa, km. 7.5
> Palma de Mallorca- 07071
> Spain
>
> Email: [email-masked]
> FAX: 34 71 17 34 26
> *********************************************************************
>

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************************************************************************
ANS.2
Message inbox:588 -  Read
From:    Wayne Steinmetz <[email-masked]>
To:      <[email-masked]>
Subject: Re: CCL:NMR software

I am currently using Sybyl for this purpose.  Sybyl permits one to 
perform a constrained molecular dynamics search and a constrained
energy minimization.  The constraints are defined by the NOE's,
Don't overlook the value of the proton-proton coupling constants.
I am also trying to determine long-range proton-carbon coupling 
constants.  They are needed to define the conformation of my
molecule.
***********************************************************************

ANS.3
Message inbox:596 -  Read
From:     Ivar Martin <[email-masked]>
To:       "'Juan Frau'" <[email-masked]> [confirm], "[email-masked]" <[email-masked]> [confirm]
Reply-To: "[email-masked]" <[email-masked]>
Subject:  RE: NMR software

Dear Juan,

Distance geometry program DGEOM95 can do the job you mentioned below. It is 
available from QCPE.
Authors:  Jeffrey  M.   Blaney,  Gordon  M.   Crippen, Andrew Dearing, J. 
 Scott Dixon, David C.  Spellmeyer 1984-1995.

> We are planning to get the conformation of some structures using
> parameters obtained from NOE calculations.
>
> We would like to know which kind of software could be useful for
> this job.
> Thanks in advance.

All the best!

Ivar Martin, Ph.D
Department of Bioorganic Chemistry
Institute of Chemistry
Tallinn Technical University
Akadeemia tee 15, EE0026
Tallinn, ESTONIA
Phone:  +(372 2) 526510
Fax: +(372 2) 526513
E-mail:   [email-masked]

********************************************************************

Thanks everybody

#footnote.mail

**********************************************************************

Dr. Juan Frau
Universitat Illes Balears
Departament de Quimica
Crta Valldemossa, km. 7.5
Palma de Mallorca- 07071
Spain

Email: [email-masked]
FAX: 34 71 17 34 26
*********************************************************************