CCL: Complexation energy in a solvent.
- From: "Christophe L Verlinde"
<verlinde/a\uw.edu>
- Subject: CCL: Complexation energy in a solvent.
- Date: Tue, 29 Dec 2020 22:18:46 -0500
Sent to CCL by: "Christophe L Verlinde" [verlinde[-]uw.edu]
Dear colleague,
Be careful with the Wertz formula. A detailed critique was published
by A. Ben-Naim and Y. Marcus
see: J. Chem. Phys. 81: 2016-2027 (1984); https://doi.org/10.1063/1.447824
Sincerely,
Christophe Verlinde, Ph.D.
Associate professor Emeritus
Dept. Biochemistry
University of Washington
----------------------------
> "Pierre Archirel pierre.archirel ~~ universite-paris-saclay.fr"
wrote:
>
> Sent to CCL by: Pierre Archirel [pierre.archirel _
universite-paris-saclay.fr]
> This is a multi-part message in MIME format.
> --------------61A16F3BF18F2A73CA444DB8
> Content-Type: text/plain; charset=utf-8; format=flowed
> Content-Transfer-Encoding: 8bit
>
>
> Dear colleague,
> In the case of non isomolecular reactions, like A+B -> AB,
> the PCM method (with continuous solvent) is very problematic,
> due to a poor balance in the translation and rotation entropies.
> One empirical way is to use the Wertz formula, which is often
> very efficient.
> I use it often with success, see for example:
> dx.doi.org/10.1021/jp2071524
> P. Archirel et al.
> J. Phys. Chem. B 2012, 116, 14671481
>
> and more recently:
> https://dx.doi.org/10.1021/acs.jpca.0c08038
> J. Phys. Chem. A XXXX, XXX, XXXXXX
>
> (you also may contact me directly if you need)
> Best wishes,
> Pierre Archirel,
> ICP universite Paris-Saclay, pierre.archirel:::universite-paris-saclay.fr
>
>
> > Hello,
> >
> > I am trying to calculate the binding energy of a complex, A---B, in a
> > continuous solvent, but am not sure how I can do that. I tried the
> > energy difference E(A---B) - E(A) - E(B), each species in a solvent
> > cavity, but the result is very high.
> > Can anyone give me a hit, please?
> >
> > Best regards,
> >
> > Sergio
> >
> > Sergio Emanuel Galembeck
> > Computational Quantum Chemistry Laboratory
> > Departamento de Qumica - FFCLRP-USP
> > Av. Bandeirantes, 3900
> > 14040-901 - Ribeirao Preto-SP
> > Brasil
> >
> > phone: +55(16)33153765
> > segalemb=-=usp.br <mailto:segalemb=-=usp.br>
>
>
> --
>
> ______________________________________________________________
>
> Pierre Archirel
> Groupe Thosim: Thorie et Simulation
> Laboratoire de Chimie Physique Tel: 01 69 15 63 86
> Bt 349 Fax: 01 69 15 61 88
> 91405 Orsay Cdex
> France pierre.archirel*o*universite-paris-saclay.fr
> ______________________________________________________________
>
>
> --------------61A16F3BF18F2A73CA444DB8
> Content-Type: text/html; charset=utf-8
> Content-Transfer-Encoding: 8bit
>
> <html>
> <head>
> <meta content="text/html; charset=utf-8"
http-equiv="Content-Type">
> </head>
> <body bgcolor="#FFFFFF" text="#000000">
> <div class="moz-cite-prefix"><br>
> Dear colleague,<br>
> In the case of non isomolecular reactions, like A+B ->
AB,<br>
> the PCM method (with continuous solvent) is very
problematic,<br>
> due to a poor balance in the translation and rotation
entropies.<br>
> One empirical way is to use the Wertz formula, which is often
<br>
> very efficient.<br>
> I use it often with success, see for example:<br>
> dx.doi.org/10.1021/jp2071524<br>
> P. Archirel et al.<br>
> J. Phys. Chem. B 2012, 116, 14671481<br>
> <br>
> and more recently:<br>
> <a class="moz-txt-link-freetext"
href="https://dx.doi.org/10.1021/acs.jpca.0c08038";>https://dx.doi.org/10.1021/acs
.jpca.0c08038</a><br>
> J. Phys. Chem. A XXXX, XXX, XXXXXX<br>
> <br>
> (you also may contact me directly if you need)<br>
> Best wishes,<br>
> Pierre Archirel,<br>
> ICP universite Paris-Saclay,
> pierre.archirel:::universite-paris-saclay.fr<br>
> <br>
> <br>
> </div>
> <blockquote
> cite="mid:-id%234f5-54238-201221124320-32275-
50YMMFyCrIh58EcG9s23UQ*o*server.ccl.net"
> type="cite">
> <div dir="ltr">
> <div dir="ltr" class="gmail_signature"
> data-smartmail="gmail_signature">
> <div dir="ltr">
> <div>Hello,</div>
> <div><br>
> </div>
> <div>I am trying to calculate the binding energy of a
> complex, A---B, in a</div>
> <div>continuoussolvent, but am not sure how I can do
that.
> I tried the</div>
> <div>energy difference E(A---B) - E(A) - E(B), each
species
> in a solvent</div>
> <div>cavity, but the result is very high.</div>
> <div>Can anyone give me a hit, please?</div>
> <div><br>
> </div>
> <div>Best regards,</div>
> <div><br>
> </div>
> <div>Sergio</div>
> <div dir="ltr"><br>
> </div>
> <div dir="ltr">Sergio Emanuel
Galembeck</div>
> <div dir="ltr">Computational Quantum Chemistry
Laboratory<br>
> <div>Departamento de Qumica - FFCLRP-USP</div>
> <div>Av. Bandeirantes, 3900</div>
> <div>14040-901 - Ribeirao Preto-SP</div>
> <div>Brasil</div>
> <div><br>
> </div>
> <div>phone: +55(16)33153765</div>
> <div><a moz-do-not-send="true"
> href="mailto:segalemb=-=usp.br"; target="_blank">segalemb=-
=usp.br</a></div>
> </div>
> </div>
> </div>
> </div>
> </blockquote>
> <br>
> <p><br>
> </p>
> <pre class="moz-signature" cols="72">--
>
> ______________________________________________________________
>
> Pierre Archirel
> Groupe Thosim: Thorie et Simulation
> Laboratoire de Chimie Physique Tel: 01 69 15 63 86
> Bt 349 Fax: 01 69 15 61 88
> 91405 Orsay Cdex
> France <a class="moz-txt-link-abbreviated"
href="mailto:pierre.archirel*o*universite-paris-
saclay.fr">pierre.archirel*o*universite-paris-saclay.fr</a>
> ______________________________________________________________
> </pre>
> </body>
> </html>
>
> --------------61A16F3BF18F2A73CA444DB8--
>
>