From owner-chemistry@ccl.net Wed Dec 30 15:15:00 2020 From: "Christophe L Verlinde verlinde^uw.edu" To: CCL Subject: CCL: Complexation energy in a solvent. Message-Id: <-54254-201229221848-6675-QGeDUkfPnjMEiXdB69wobg^_^server.ccl.net> X-Original-From: "Christophe L Verlinde" 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 > > > -- > > ______________________________________________________________ > > 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 > > > > > > >

> 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
>
>
>
>
cite="mid:-id%234f5-54238-201221124320-32275- 50YMMFyCrIh58EcG9s23UQ*o*server.ccl.net" > type="cite"> >
>
data-smartmail="gmail_signature"> >
>
Hello,
>

>
>
I am trying to calculate the binding energy of a > complex, A---B, in a
>
continuoussolvent, 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
> >
>
>
>
>
>
>


>

> 
-- 
> 
> ______________________________________________________________
> 
>  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-- > >