From owner-chemistry@ccl.net Thu Jan 25 14:16:00 2018
From: "Pablo Garcia-Fernandez garciapa/a\unican.es" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: Announcement of the International Symposium on the Jahn-Teller effect
Message-Id: <-53146-180125132650-14322-/YluEHMfzbMvP6tzyHotwQ()server.ccl.net>
X-Original-From: "Pablo  Garcia-Fernandez" <garciapa**unican.es>
Date: Thu, 25 Jan 2018 13:26:47 -0500


Sent to CCL by: "Pablo  Garcia-Fernandez" [garciapa]![unican.es]
On behalf of the organizing committee, I am pleased to announce the XXIVth International Symposium on the Jahn-Teller Effect with the title:

Electron-vibration phenomena in molecules and solids: Symmetry breaking and beyond

that will take place the 24th-29th June 2018 in Santander (Spain).

The symposium addresses experimental observation, theoretical modeling, and computer simulation of physical and chemical phenomena associated with strongly correlated electronic and nuclear motions. The strong vibronic coupling of the Jahn-Teller and pseudo Jahn-Teller effects influences a variety of molecular and solid state properties including spectroscopy, photochemistry, ferroelectricity and multiferroicity, charge and energy transport, superconductivity, molecular magnetism and a number of other fields. The conference is designed as a multidisciplinary meeting of physicists, chemists, and material scientists with experimental, computational, or theoretical backgrounds in this field. Organized by topics and given by key researchers, invited talks will provide a panoramic view of the current and most important problems in this field. 

More information can be found at the conference webpage:
https://www.electronvibrational-jt18.unican.es/registration.html

Important dates:
Registration: Opens 8th January 2018
Abstract submission: 8th January 2018 - 30th April 2018

With best regards,

Pablo Garcia-Fernandez (garciapa (at) unican (dot) es)
Chairman of the Symposium


From owner-chemistry@ccl.net Thu Jan 25 23:35:01 2018
From: "Gilson, Michael mgilson**ucsd.edu" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: Invitation to D3R/SAMPL workshop, Feb 22-23, UC San Diego
Message-Id: <-53147-180125200548-22538-P8QXhCfBbiO9EnZx88pY0A*server.ccl.net>
X-Original-From: "Gilson, Michael" <mgilson(_)ucsd.edu>
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Date: Fri, 26 Jan 2018 01:05:39 +0000
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Sent to CCL by: "Gilson, Michael" [mgilson-$-ucsd.edu]
Dear Colleagues:

We are pleased to invite you to the second face-to-face Drug Design Data
Resource (D3R) and SAMPL workshop, February 22-23, at UC San Diego, in
La Jolla, California.

D3R is an NIH-sponsored initiative to drive validation and improvement
of computer-aided drug design (CADD) methods through community-wide,
blind prediction challenges, as well as the interchange of high quality
protein-ligand data sets and computational workflows.

The main purpose of the workshop is to present and discuss outcomes of
the current challenge, which closed this past December and includes
predictions of:

Grand Challenge 3
    -Poses (~25) and/or affinities (~140) for Cathepsin S with various
drug-like ligands
    -Ligand affinity rankings for a total of ~125 drug-like ligands
across five different kinases

SAMPL6
    -Binding thermodynamics of three synthetic hosts (miniature
receptors) with multiple guests (ligands) in aqueous solution
    -pKas of 24 small, organic molecule pKas

The workshop will also be a forum to discuss what participants and
evaluators have learned over challenges since 2012; best practices in
docking and scoring; automation of drug discovery workflows; and plans
for future challenges.

Registration is affordable, and further discounted for students and
postdocs. We look forward to seeing you there!

Please see URLs below for further information and registration.

Best regards,
Rommie Amaro, John Chodera, Mike Gilson, David Mobley

==========================================================
Drug Design Data Resource (D3R): https://drugdesigndata.org/
D3R Workshop: https://drugdesigndata.org//about/d3r-2018-workshop
Grand Challenge 3: https://drugdesigndata.org/about/grand-challenge-3
SAMPL6: https://drugdesigndata.org/about/sampl6
Preliminary workshop agenda:
https://drugdesigndata.org/upload/community-components/D3R_2018_Workshop_DRAFT.pdf
Registration page: http://www.regonline.com/d3r2018