From owner-chemistry@ccl.net Mon Jun 14 12:54:00 2021 From: "Aleksandra Mar avelski aleksandra.marsavelski-*-chem.pmf.hr" To: CCL Subject: CCL: Computational Approaches to Engineering Enzyme Catalysis Message-Id: <-54396-210614124320-25037-6zhaOP6jbg/PL3KtBdsqUg^_^server.ccl.net> X-Original-From: "Aleksandra Mar avelski" Date: Mon, 14 Jun 2021 12:43:18 -0400 Sent to CCL by: "Aleksandra Mar avelski" [aleksandra.marsavelski:+:chem.pmf.hr] Dear Colleagues, FEBS advanced course Computational Approaches to Understanding and Engineering Enzyme Catalysis will be held from 19 to 22 October 2021 in Oulu / FINLAND in a hybrid way (both PHYSICAL and ONLINE participation is possible). Registrations are open until 30 June 2021. For detailed information and application criteria please visit the FEBS2021 website https://computationalenzymeengineering2021.febsevents.org/ The program is available here: https://computationalenzymeengineering2021.febsevents.org/programme-features Five focus topics of the advanced course are: EBI: Rossana Zaru - Enzyme Portal: a portal for enzyme resources at the European Bioinformatics Institute (EMBL-EBI) and beyond MD: Gerrit Groenhof - An introduction into molecular dynamics simulations of proteins DynaComm: Silvia Osuna - Conformationally-driven computational enzyme design: development and application of correlation-based tools for distal active site mutation PROSS/FuncLib: Sarel-Jacob Fleishman - (i) Automated design of proteins for high expression and stability; (ii) Automated design of efficient and functionally diverse enzymes Caver Web: Jiri Damborsky - Engineering ligand access pathways Six complementary lectures are: Birte Hocker - De novo protein design and its experimental validation Adrian Mulholland - General Introduction on enzyme engineering and on MD-QM/MM calculations for the understanding of enzyme-catalyzed reactions Aleksandra Marsavelski - The EVB method: in silico approach for understanding the mechanism of enzyme catalysis James Fraser - Ensembles of Ensembles: How multiple conformations exist within and between protein structures Reinhard Sterner - Analysis of allostery in a multi-enzyme complex by ancestral sequence reconstruction Mikael Widersten - Pre-steady state and steady-state kinetics of designed enzymes Best regards, The Scientific Organizing Committee, Rikkert Wierenga, Outi Lampela, Tiina Salminen and Aleksandra Marsavelski From owner-chemistry@ccl.net Mon Jun 14 18:44:00 2021 From: "Mark Zottola mzottola . gmail.com" To: CCL Subject: CCL: Location of Basis Set Message-Id: <-54397-210614183331-4880-PDFeIg+A/R0l5puyy2AnmA|*|server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="000000000000e82fd105c4c1718a" Date: Mon, 14 Jun 2021 18:33:12 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola_-_gmail.com] --000000000000e82fd105c4c1718a Content-Type: text/plain; charset="UTF-8" I am looking for the DGDZVP basis set. I am running GAMESS(US) and Firefly. The Basis Set Exchange does not include this in its database. There is a listing on github but it would require significant editing to ensure proper formatting. Is there a place I can get the GAMESS compatible basis set? Thanks... --000000000000e82fd105c4c1718a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

I a= m looking for the DGDZVP basis set.

I am running GAMESS(US) and Firefly.

The Basis Set Exchange does no= t include this in its database.

There is a listing=C2=A0on github but it would require sig= nificant editing to ensure proper formatting.

Is there a place I can get the GAMESS compat= ible basis set?

Thanks...=

--000000000000e82fd105c4c1718a-- From owner-chemistry@ccl.net Mon Jun 14 20:10:01 2021 From: "Welch, Bradley welchbr2]*[msu.edu" To: CCL Subject: CCL: Location of Basis Set Message-Id: <-54398-210614200832-7293-RliFQ4ND2HEr5umZAMOCFA(_)server.ccl.net> X-Original-From: "Welch, Bradley" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_7E6E373B23FA42D29E236D1EB6634070msuedu_" Date: Tue, 15 Jun 2021 00:08:26 +0000 MIME-Version: 1.0 Sent to CCL by: "Welch, Bradley" [welchbr2()msu.edu] --_000_7E6E373B23FA42D29E236D1EB6634070msuedu_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SSBiZWxpZXZlIHRoZSBtb3N0IHJlY2VudCBpdGVyYXRpb24gb2YgdGhlIGJhc2lzIHNldCBleGNo YW5nZSBoYXMgcHl0aG9uIHRvb2xzIHRvIGNvbnZlcnQgYmV0d2VlbiBmb3JtYXRzLiBBc3N1bWlu ZyBpdOKAmXMgaW4gYW5vdGhlciBjb2Rl4oCZcyBmb3JtIGl0IHByb2JhYmx5IGNhbiBiZSBjb252 ZXJ0ZWQgdG8gR0FNRVNTIGZvcm1hdC4NCg0KaHR0cHM6Ly9tb2xzc2ktYnNlLmdpdGh1Yi5pby9i YXNpc19zZXRfZXhjaGFuZ2UvY29udmVyc2lvbi5odG1sDQoNClNlbnQgZnJvbSBteSBpUGhvbmUN Cg0KT24gSnVuIDE0LCAyMDIxLCBhdCA4OjA0IFBNLCBNYXJrIFpvdHRvbGEgbXpvdHRvbGEgLiBn bWFpbC5jb20gPG93bmVyLWNoZW1pc3RyeUBjY2wubmV0PiB3cm90ZToNCg0K77u/DQpJIGFtIGxv b2tpbmcgZm9yIHRoZSBER0RaVlAgYmFzaXMgc2V0Lg0KSSBhbSBydW5uaW5nIEdBTUVTUyhVUykg YW5kIEZpcmVmbHkuDQpUaGUgQmFzaXMgU2V0IEV4Y2hhbmdlIGRvZXMgbm90IGluY2x1ZGUgdGhp cyBpbiBpdHMgZGF0YWJhc2UuDQpUaGVyZSBpcyBhIGxpc3Rpbmcgb24gZ2l0aHViIGJ1dCBpdCB3 b3VsZCByZXF1aXJlIHNpZ25pZmljYW50IGVkaXRpbmcgdG8gZW5zdXJlIHByb3BlciBmb3JtYXR0 aW5nLg0KSXMgdGhlcmUgYSBwbGFjZSBJIGNhbiBnZXQgdGhlIEdBTUVTUyBjb21wYXRpYmxlIGJh c2lzIHNldD8NCg0KVGhhbmtzLi4uDQo= --_000_7E6E373B23FA42D29E236D1EB6634070msuedu_ Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: base64 PGh0bWw+DQo8aGVhZD4NCjxtZXRhIGh0dHAtZXF1aXY9IkNvbnRlbnQtVHlwZSIgY29udGVudD0i dGV4dC9odG1sOyBjaGFyc2V0PXV0Zi04Ij4NCjwvaGVhZD4NCjxib2R5IGRpcj0iYXV0byI+DQpJ IGJlbGlldmUgdGhlIG1vc3QgcmVjZW50IGl0ZXJhdGlvbiBvZiB0aGUgYmFzaXMgc2V0IGV4Y2hh bmdlIGhhcyBweXRob24gdG9vbHMgdG8gY29udmVydCBiZXR3ZWVuIGZvcm1hdHMuIEFzc3VtaW5n IGl04oCZcyBpbiBhbm90aGVyIGNvZGXigJlzIGZvcm0gaXQgcHJvYmFibHkgY2FuIGJlIGNvbnZl cnRlZCB0byBHQU1FU1MgZm9ybWF0Lg0KPGRpdj48YnI+DQo8L2Rpdj4NCjxkaXY+PGEgaHJlZj0i aHR0cHM6Ly9tb2xzc2ktYnNlLmdpdGh1Yi5pby9iYXNpc19zZXRfZXhjaGFuZ2UvY29udmVyc2lv bi5odG1sIj5odHRwczovL21vbHNzaS1ic2UuZ2l0aHViLmlvL2Jhc2lzX3NldF9leGNoYW5nZS9j b252ZXJzaW9uLmh0bWw8L2E+PGJyPg0KPGJyPg0KPGRpdiBkaXI9Imx0ciI+U2VudCBmcm9tIG15 IGlQaG9uZTwvZGl2Pg0KPGRpdiBkaXI9Imx0ciI+PGJyPg0KPGJsb2NrcXVvdGUgdHlwZT0iY2l0 ZSI+T24gSnVuIDE0LCAyMDIxLCBhdCA4OjA0IFBNLCBNYXJrIFpvdHRvbGEgbXpvdHRvbGEgLiBn bWFpbC5jb20gJmx0O293bmVyLWNoZW1pc3RyeUBjY2wubmV0Jmd0OyB3cm90ZTo8YnI+DQo8YnI+ DQo8L2Jsb2NrcXVvdGU+DQo8L2Rpdj4NCjxibG9ja3F1b3RlIHR5cGU9ImNpdGUiPg0KPGRpdiBk aXI9Imx0ciI+77u/DQo8ZGl2IGRpcj0ibHRyIj4NCjxkaXYgY2xhc3M9ImdtYWlsX2RlZmF1bHQi IHN0eWxlPSJmb250LXNpemU6bGFyZ2UiPkkgYW0gbG9va2luZyBmb3IgdGhlIERHRFpWUCBiYXNp cyBzZXQuPC9kaXY+DQo8ZGl2IGNsYXNzPSJnbWFpbF9kZWZhdWx0IiBzdHlsZT0iZm9udC1zaXpl OmxhcmdlIj5JIGFtIHJ1bm5pbmcgR0FNRVNTKFVTKSBhbmQgRmlyZWZseS48L2Rpdj4NCjxkaXYg Y2xhc3M9ImdtYWlsX2RlZmF1bHQiIHN0eWxlPSJmb250LXNpemU6bGFyZ2UiPlRoZSBCYXNpcyBT ZXQgRXhjaGFuZ2UgZG9lcyBub3QgaW5jbHVkZSB0aGlzIGluIGl0cyBkYXRhYmFzZS48L2Rpdj4N CjxkaXYgY2xhc3M9ImdtYWlsX2RlZmF1bHQiIHN0eWxlPSJmb250LXNpemU6bGFyZ2UiPlRoZXJl IGlzIGEgbGlzdGluZyZuYnNwO29uIGdpdGh1YiBidXQgaXQgd291bGQgcmVxdWlyZSBzaWduaWZp Y2FudCBlZGl0aW5nIHRvIGVuc3VyZSBwcm9wZXIgZm9ybWF0dGluZy48L2Rpdj4NCjxkaXYgY2xh c3M9ImdtYWlsX2RlZmF1bHQiIHN0eWxlPSJmb250LXNpemU6bGFyZ2UiPklzIHRoZXJlIGEgcGxh Y2UgSSBjYW4gZ2V0IHRoZSBHQU1FU1MgY29tcGF0aWJsZSBiYXNpcyBzZXQ/PC9kaXY+DQo8ZGl2 IGNsYXNzPSJnbWFpbF9kZWZhdWx0IiBzdHlsZT0iZm9udC1zaXplOmxhcmdlIj48YnI+DQo8L2Rp dj4NCjxkaXYgY2xhc3M9ImdtYWlsX2RlZmF1bHQiIHN0eWxlPSJmb250LXNpemU6bGFyZ2UiPlRo YW5rcy4uLjwvZGl2Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvYmxvY2txdW90ZT4NCjwvZGl2Pg0KPC9i b2R5Pg0KPC9odG1sPg0K --_000_7E6E373B23FA42D29E236D1EB6634070msuedu_-- From owner-chemistry@ccl.net Mon Jun 14 20:44:00 2021 From: "Kerwin Dobbs kerwin.d.dobbs[*]gmail.com" To: CCL Subject: CCL: Location of Basis Set Message-Id: <-54399-210614191802-20390-uYbbINyfkHbuVuB4TN8kjg : server.ccl.net> X-Original-From: Kerwin Dobbs Content-Type: multipart/alternative; boundary="Apple-Mail=_E6C758A3-95B5-40D1-BE27-AD52BDD395F3" Date: Mon, 14 Jun 2021 19:17:55 -0400 Mime-Version: 1.0 (Mac OS X Mail 13.4 \(3608.120.23.2.4\)) Sent to CCL by: Kerwin Dobbs [kerwin.d.dobbs||gmail.com] --Apple-Mail=_E6C758A3-95B5-40D1-BE27-AD52BDD395F3 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Mark, I was just on the Basis Set Exchange website. They have this basis set = under =E2=80=9Cdgauss-dzvp=E2=80=9D. This is probably what you are = looking for since =E2=80=9CDG=E2=80=9D stands for DGauss, a program = intially created by the original Cray. Kerwin Dobbs retired DuPonter playing with computer sciency stuff, 8^) > On Jun 14, 2021, at 6:33 PM, Mark Zottola mzottola . gmail.com = wrote: >=20 > I am looking for the DGDZVP basis set. > I am running GAMESS(US) and Firefly. > The Basis Set Exchange does not include this in its database. > There is a listing on github but it would require significant editing = to ensure proper formatting. > Is there a place I can get the GAMESS compatible basis set? >=20 > Thanks... --Apple-Mail=_E6C758A3-95B5-40D1-BE27-AD52BDD395F3 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Mark,

I = was just on the Basis Set Exchange website. They have this basis set = under =E2=80=9Cdgauss-dzvp=E2=80=9D. This is probably what you are = looking for since =E2=80=9CDG=E2=80=9D stands for DGauss, a program = intially created by the original Cray.

Kerwin Dobbs

retired DuPonter playing with computer sciency = stuff, 8^)

On Jun 14, 2021, at 6:33 PM, Mark Zottola mzottola . gmail.com <owner-chemistry+*+ccl.net> wrote:

I am = looking for the DGDZVP basis set.
I am running GAMESS(US) and Firefly.
The Basis Set Exchange = does not include this in its database.
There is a listing on github but it would = require significant editing to ensure proper formatting.
Is there a place I can = get the GAMESS compatible basis set?

Thanks...

= --Apple-Mail=_E6C758A3-95B5-40D1-BE27-AD52BDD395F3--