[AMBER] Free energy workshop in May, 2014

From: David A Case <case.biomaps.rutgers.edu>
Date: Fri, 17 Jan 2014 18:21:07 -0500

Hi everyone: I'm posting this announcment at the request of the organizers.
Please don't reply to the Amber list if you have questions...there is contact
info in the message itself.


----- Forwarded message from "Shirts, Michael (mrs5pt)" <mrs5pt.eservices.virginia.edu> -----

Dear colleagues,

I'm writing to invite you to the 2014 Workshop on the State of Free Energy
Calculations in Drug Design.

Date: May 19th-21st, 2014
Venue: Vertex Pharmaceuticals, Boston, MA

This marks the third such workshop in a series begun in 2010, each time
with around 30 speakers and 60+ participants from around the world. You
can view the previous programs here:



Participants should register as soon as possible (space is larger
than before, but still limited) but no later than February 15,
2014. Additional spots may become open after that point, but it will
depend on demand. Attendees should use this link to register:

If issues with the link occur, contact michael.shirts.virginia.edu with
your information. Feel free to distribute this invitation to others you
feel may be interested.

Most speaking slots have been filled with invited speakers, but we have
a small number of slots still open for contributed talks. If you are
interested in contributing a talk, please submit an abstract in your
registration. If you are interested in contributing a talk, please
register and send your abstract by January 31, 2014 and we will contact
you in early February once we determine how many additional contributed
talks we can accommodate.

There will be a poster session as part of the workshop, and we encourage
attendees to submit poster abstracts.

Additional information:

Our goal in this workshop is to bring together experts from pharma and
supporting industries, as well as academia, in an intense and focused
workshop to identify challenges in fully physical methods for drug design
and development, especially free energy calculations, and help chart the
path forward. We are particularly interested in hearing about use cases,
pitfalls and their solutions, and so on. We also firmly believe we can
learn a great deal from failure, so we hope participants will go beyond
just highlighting success stories to provide more detailed insight into
successes and failures.

Differences from previous workshops

1. We have made a bigger effort to get more industry participation, with
more than 1/3 of the talks from industrial researchers.

We are also hosting the workshop in a new venue Vertex's auditorium in
Boston, rather than at the Cambridge site. This means:

2. More room. Although the number of speakers will not change, the number
   of participants will be able to expand to approximately 90.
3. No confidentiality agreements. The auditorium is outside the "protected
   zone", which should allow a larger range of industrial participants.

Workshop format:

There will be a number of talks spaced over three days, with ample time
for discussion. We hope to draw talks on several main themes, including
(1) use cases for free energy techniques in real-world problems where they
can or have had an impact; (2) how pharma can best benefit today or in
the immediate future; (3) parameterization and how the latest innovations
here affect free energies; (4) good sampling practices and challenges
facing sampling and their impact on free energy estimates, and (5) design
of experimental and simulation studies that could directly demonstrate
the utility of free energy calculations in widespread industrial use. As
in previous workshops, participants should feel free to discuss work that
highlights problems or limitations, present ideas on how these limitations
may be overcome, and discuss new developments that are underway.

Registration fee:

There is no registration fee.

Lodging and meal costs:

We regret that we are unable to provide funding for travel and lodging
at this time, but group discounts will be arranged for lodging (more
information to follow on website). Breakfast, lunch, and coffee will
be provided at the venues on the days of the conference. Schrodinger
will be sponsoring refreshments for a poster session one evening,
and we are recruiting sponsors for a group dinner another evening
(Open Eye is participating, we are looking for others). If your
organization is interested in sponsoring, please contact Michael Shirts

Confirmed speakers:

* Robert Abel, Schrodinger
* Riccardo Baron, U. of Utah
* Chris Bayly, OpenEye
* Charlie Brooks, U. of Michigan
* Christoph Chipot, U. of Illinois
* Clara Christ, Bayer
* John Chodera, Memorial-Sloan Kettering Cancer Center
* Paul Czodrowski, Merck Darmstadt
* Gianni de Fabritiis, Universitat Pompeu Fabra
* Jose Duca, Novartis
* JW Feng, Genentech
* Emilio Gallicchio, CUNY-Brooklyn
* Marti Head, GSK
* Ron Levy, Rutgers
* Alan Mark, U. Queensland
* David Minh, Illinois Institute of Tech.
* David Mobley, U. of California-Irvine
* Chris Oostenbrink, University of Natural Sciences and Life Sciences, Vienna
* Vijay Pande, Stanford
* Enrico Purisima, National Research Council Canada
* Pengyu Ren, U. of Texas
* Lars Sandberg, U. of Dundee
* Michael Shirts, U. of Virginia
* Mike Schnieders, U. of Iowa
* Lingle Wang, Schrodinger
* J. W. Wang, Genentech
* Pat Walters, Vertex
* Huafeng Xu, D. E. Shaw Research
* Wei Yang, Florida State

Best wishes, the organizers:

* Kim Branson, Hessian Informatics
* John Chodera, Memorial-Sloan Kettering Cancer Center
* Richard Dixon, Vertex
* David Mobley, University of California-Irvine
* Vijay Pande, Stanford University
* Michael Shirts, University of Virginia

----- End forwarded message -----

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Received on Fri Jan 17 2014 - 15:30:02 PST
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