[gmx-users] Workshop on the State of Free Energy Calculations in Drug Design

Michael Shirts mrshirts at gmail.com
Fri Jan 17 20:06:05 CET 2014

Dear GROMACS users,

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 at 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

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
(michael.shirts at virginia.edu).

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

More information about the gromacs.org_gmx-users mailing list