Its only one aspect but watch = us here for the launch of more advanced features over the next couple month= s. Once more developed it would be perfect for the classroom as there is no= need for software or hardware on your end. - only an internet connection.<= /div>

Our ultimate goal is the fully managed computation= of reaction mechanisms direct from 2D chemical syntax to 3D structure and = thermodynamics/kinetics.

Part of our tech is suppo= rted by machine learning. Thus, one motivation for us is the collection of = high quality molecules in our large database (for training data). So it wou= ld be great if you and others register and use our interface (no IP please = as we own the structures once submitted).

It's= free, but currently only at the PM6 level. The exchange: We get relavent m= olecules and you get automatic generation of conformers and optimization us= ing rdkit and CP2k as the primary engines direct from 2D chemical input wit= h an interactive display for navigating the energetic/structural space.

Please register and try it out.

<= div>That's my pitch for the moment.

Best to al= l,

Peter

On Thu, 8 Jun 2017 at 15:06, Dan T Major majort^^^biu.ac.il <owner= -chemistry _ ccl.net> wrote:

<= br> Sent to CCL by: "Dan T Major" [majort()biu.ac.il]
Dear Colleagues,
I would like your advice regarding educational software for molecular model= ing/computational chemistry
courses.
In my department, we have been giving a course in molecular modeling for so= me years now that includes
lectures and hands-on sessions. Its a rather extensive course that covers p= otential energy surfaces
(molecular mechanics, quantum chemistry), minimization methods, molecular d= ynamics, solvation,
docking, protein modeling, pharmacophores, and some solid-state modeling us= ing DFT. The course has
been geared towards a general graduate student audience (not specialists) t= o expose young researchers
to modeling. The course includes a final project related to their area of r= esearch.
The hands-on part of the course is an essential part of the course and we h= ave used Discovery Studio
and Materials Studio (Biovia). Due to continuously increasing costs it has = now become too expensive for
us, and we are looking for much cheaper alternatives that have similar easy= intuitive GUI for a wide range
of applications (to minimize the need for students to spend time learning m= any different programs). We
have many existing platforms, but none really fill this need (i.e. Gaussian= , Q-Chem, CHARMM, Amber,
VASP, Autodock, etc.). Schrodinger is currently also on the expensive side = for educational purposes. Any
ideas?

Thank you,

Prof. Dan T Major
Chemistry Department
Bar-Ilan University
Ramat-Gan 52900
Israel

Phone: 972-3-5317392
Fax: 972-3-7384053
e-mail:majort]~[mail.biu.ac.il(majort]~[biu.ac.ilorDan-Thomas.Major]~[biu.ac.il)=
Web:http://ch.biu.ac.il/major
--> New Web-site:https://faculty.biu.ac.il/~majord
-->GoogleScholar(https://scholar.google.co.il)
-->ResearchID(http://www.researcherid.com/rid/J-8761-2= 014)
-->ORCID(http://orcid.org/0000-0002-9231-0676)
-->ResearchGate(https://www.researchgate.net/profil= e/Dan_Major)

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--f40304388784808add055172ce61-- From owner-chemistry@ccl.net Thu Jun 8 13:11:00 2017 From: "Joe Leonard jleonard42__gmail.com" To: CCL Subject: CCL:G: Educational software for molecular modeling/computational chemistry co Message-Id: <-52830-170608093205-12311-/skAWjy8bnoM1S8PLeKpsw- -server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_6F193C49-CA02-49AF-BB42-0DD7257D7C9C" Date: Thu, 8 Jun 2017 09:31:56 -0400 Mime-Version: 1.0 (Mac OS X Mail 10.3 \(3273\)) Sent to CCL by: Joe Leonard [jleonard42/a\gmail.com] --Apple-Mail=_6F193C49-CA02-49AF-BB42-0DD7257D7C9C Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Have you considered Spartan? It has been successfully used in both = educational and commercial work for deades and (I think) covers many of = the areas you describe. It also has a tablet application that might be = useful as a replacement for the tinker-toy models used =E2=80=9Cwhen I = was a boy=E2=80=9D. It=E2=80=99s possible one of the commercial vendors (Schrodinger, = OpenEye, CCG) might work with academic sites that offer training on a = recurring basis as it is a marketing effort for them. I have no idea = whether this is still done (Accelrys was known for this if I remember = correctly). Perhaps you should contact their Academic Sales contacts to = see whether a workshop or an on-going relationship can be set up? Joe > On Jun 8, 2017, at 8:07 AM, Dan T Major majort^^^biu.ac.il = wrote: >=20 >=20 > Sent to CCL by: "Dan T Major" [majort()biu.ac.il] > Dear Colleagues, > I would like your advice regarding educational software for molecular = modeling/computational chemistry=20 > courses.=20 > In my department, we have been giving a course in molecular modeling = for some years now that includes=20 > lectures and hands-on sessions. Its a rather extensive course that = covers potential energy surfaces=20 > (molecular mechanics, quantum chemistry), minimization methods, = molecular dynamics, solvation,=20 > docking, protein modeling, pharmacophores, and some solid-state = modeling using DFT. The course has=20 > been geared towards a general graduate student audience (not = specialists) to expose young researchers=20 > to modeling. The course includes a final project related to their area = of research. > The hands-on part of the course is an essential part of the course and = we have used Discovery Studio=20 > and Materials Studio (Biovia). Due to continuously increasing costs it = has now become too expensive for=20 > us, and we are looking for much cheaper alternatives that have similar = easy intuitive GUI for a wide range=20 > of applications (to minimize the need for students to spend time = learning many different programs). We=20 > have many existing platforms, but none really fill this need (i.e. = Gaussian, Q-Chem, CHARMM, Amber,=20 > VASP, Autodock, etc.). Schrodinger is currently also on the expensive = side for educational purposes. Any=20 > ideas? >=20 > Thank you, >=20 > Prof. Dan T Major > Chemistry Department > Bar-Ilan University > Ramat-Gan 52900 > Israel >=20 > Phone: 972-3-5317392 > Fax: 972-3-7384053 > = e-mail:majort]~[mail.biu.ac.il(majort]~[biu.ac.ilorDan-Thomas.Major]~[biu.= ac.il) > Web:http://ch.biu.ac.il/major > --> New Web-site:https://faculty.biu.ac.il/~majord > -->GoogleScholar(https://scholar.google.co.il) > -->ResearchID(http://www.researcherid.com/rid/J-8761-2014) > -->ORCID(http://orcid.org/0000-0002-9231-0676) > -->ResearchGate(https://www.researchgate.net/profile/Dan_Major) >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 =E2=80=94 =E2=80=9CWe=E2=80=99re all told at some point that we can no longer play = the children=E2=80=99s game. We just don=E2=80=99t know when that=E2=80=99= s gonna be. Some of us are told at 18, some of are told at 40, but = we=E2=80=99re all told.=E2=80=9D =E2=80=94 Moneyball --Apple-Mail=_6F193C49-CA02-49AF-BB42-0DD7257D7C9C Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Have you considered Spartan? It has been successfully = used in both educational and commercial work for deades and (I think) = covers many of the areas you describe. It also has a tablet = application that might be useful as a replacement for the tinker-toy = models used =E2=80=9Cwhen I was a boy=E2=80=9D.

It=E2=80=99s possible one of the = commercial vendors (Schrodinger, OpenEye, CCG) might work with academic = sites that offer training on a recurring basis as it is a marketing = effort for them. I have no idea whether this is still done = (Accelrys was known for this if I remember correctly). Perhaps you = should contact their Academic Sales contacts to see whether a workshop = or an on-going relationship can be set up?

Joe

On Jun 8, 2017, at 8:07 AM, Dan = T Major majort^^^biu.ac.il = <owner-chemistry]=[ccl.net> wrote:

Sent to CCL by: "Dan T Major" [majort()biu.ac.il]
Dear = Colleagues,
I would like your advice regarding educational = software for molecular modeling/computational chemistry
courses.
In my department, we have been giving = a course in molecular modeling for some years now that includes
lectures and hands-on sessions. Its a rather extensive course = that covers potential energy surfaces
(molecular = mechanics, quantum chemistry), minimization methods, molecular dynamics, = solvation,
docking, protein modeling, pharmacophores, and = some solid-state modeling using DFT. The course has
been = geared towards a general graduate student audience (not specialists) to = expose young researchers
to modeling. The course includes = a final project related to their area of research.
The = hands-on part of the course is an essential part of the course and we = have used Discovery Studio
and Materials Studio (Biovia). = Due to continuously increasing costs it has now become too expensive for =
us, and we are looking for much cheaper alternatives that = have similar easy intuitive GUI for a wide range
of = applications (to minimize the need for students to spend time learning = many different programs). We
have many existing = platforms, but none really fill this need (i.e. Gaussian, Q-Chem, = CHARMM, Amber,
VASP, Autodock, etc.). Schrodinger is = currently also on the expensive side for educational purposes. Any
ideas?

Thank you,

Prof. Dan T Major
Chemistry = Department
Bar-Ilan University
Ramat-Gan = 52900
Israel

Phone: = 972-3-5317392
Fax: 972-3-7384053
e-mail:majort]~[mail.biu.ac.il(majort]~[biu.ac.ilorDan-Thomas.Major]~[biu.ac.il)
Web:http://ch.biu.ac.il/major
--> New = Web-site:https://faculty.biu.ac.il/~majord
-->GoogleScholar(https://scholar.google.co.il)
-->ResearchID(http://www.researcherid.com/rid/J-8761-2014)
-->ORCID(http://orcid.org/0000-0002-9231-0676)
-->ResearchGate(https://www.researchgate.net/profile/Dan_Major)

-=3D This is = automatically added to each message by the mailing script =3D-
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=E2=80=94

=E2=80=9CWe=E2=80= =99re all told at some point that we can no longer play = the children=E2=80=99s game. We just don=E2=80=99t = know when that=E2=80=99s gonna be. Some of us are told = at 18, some of are told at 40, but we=E2=80=99re all told.=E2=80=9D

=E2=80=94 = Moneyball

<= /div>

= --Apple-Mail=_6F193C49-CA02-49AF-BB42-0DD7257D7C9C--