From owner-chemistry@ccl.net Mon Dec 21 15:13:00 2020 From: "Marcel Swart marcel.swart===gmail.com" To: CCL Subject: CCL: Complexation energy in a solvent. Message-Id: <-54241-201221135959-14419-4uPjc7eEDbVpXaqBgAn7tw*_*server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679 Date: Mon, 21 Dec 2020 19:59:51 +0100 Mime-Version: 1.0 (1.0) Sent to CCL by: Marcel Swart [marcel.swart|-|gmail.com] --Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable There was a poster on that during the #RSCPoster in March this year, by Celi= ne Nieuwland and Celia Fonseca Guerra: https://twitter.com/celinenieuwland/status/1234779421325844480?s=3D21 Desolvation, EDA, Solvation Easy. Marcel Swart FRSC FYAE MAE, Prof. Dr. ICREA Research Professor at University of Girona Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart::gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf > On 21 Dec 2020, at 19:27, Sergio Emanuel Galembeck segalemb++usp.br wrote: >=20 > =EF=BB=BF > Hello, >=20 > I am trying to calculate the binding energy of a complex, A---B, in a=20 > 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? >=20 > Best regards, >=20 > Sergio >=20 > Sergio Emanuel Galembeck > Computational Quantum Chemistry Laboratory > Departamento de Qu=C3=ADmica - FFCLRP-USP > Av. Bandeirantes, 3900 > 14040-901 - Ribeirao Preto-SP > Brasil >=20 > phone: +55(16)33153765 > segalemb=3D-=3Dusp.br > =3D --Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable There was a poster on that during the #RSCP= oster in March this year, by Celine Nieuwland and Celia Fonseca Guerra:
= https://twitter.com/celinenieuwland/status/1234779421325844480?s=3D21

Desolvation, EDA, Solvation
Easy.

= Marcel Swart FRSC FYAE MAE, Prof. Dr.
ICREA Research Professor at University of Girona
Director of Institut de Qu=C3=ADmica C= omputacional i Cat=C3=A0lisi
=
Univ. Girona, Camp= us Montilivi (Ci=C3=A8ncies)
c/ Ma= ria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69
1= 7003 Girona, Spain

www.marcelswart.eu
marcel.swart::g= mail.com

vCard
= addressbook://www.marcelswart.eu/MSwart.vcf
<= div class=3D"" style=3D"font-family: Arial; font-size: 12px; -webkit-text-si= ze-adjust: auto; font-variant-ligatures: normal; font-variant-position: norm= al; font-variant-numeric: normal; font-variant-alternates: normal; font-vari= ant-east-asian: normal; word-wrap: break-word; -webkit-nbsp-mode: space; lin= e-break: after-white-space;"><= br class=3D"">

On 21 Dec 2020, at 19:27, Sergio Emanuel Galembeck segalemb++usp.b= r <owner-chemistry::ccl.net> wrote:

=EF=BB=BF
Hello,

I am trying to calculate the binding= energy of a complex, A---B, in a 
continuous solvent, b= ut 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 re= sult is very high.
Can anyone give me a hit, please?
Best regards,

Sergio

Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Departamento de Qu=C3=AD= mica - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Rib= eirao Preto-SP
Brasil

phone: +55(16)33153= 765
=3D
= --Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679--