From owner-chemistry %-% at %-% ccl.net Thu Jun  8 08:10:01 2017
From: "Dan T Major majort^^^biu.ac.il" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: Educational software for molecular modeling/computational chemistry co
Message-Id: <-52828-170608080739-7786-zaV6vzaiPKgXAPzcPTRMGg .. server.ccl.net>
X-Original-From: "Dan T Major" <majort(!)biu.ac.il>
Date: Thu, 8 Jun 2017 08:07:37 -0400


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\a/mail.biu.ac.il(majort\a/biu.ac.ilorDan-Thomas.Major\a/biu.ac.il)
Web:http://ch.biu.ac.il/major
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