Subject: new advances in protein modelling for drug discovery

From: Barry Hardy <barry.hardy [a] tiscalinet.ch>
Date: Thu, 05 May 2005 18:37:39 +0200

Activities, programs, abstracts and speaker bios of the eCheminfo Protein 
Interest group exploring new best practices and advances in protein 
modelling for drug discovery are now located at:
http://echeminfo.colayer.net/COMTY_proteins
Upcoming activities include a Web conference (opening May 9), and sessions 
at the eCheminfo Autumn InterAction meetings in Philadelphia, US (October 
11-13) and Basel, Switzerland (November 8-10).

Web-based conference session, May 2005
Protein Folding & Misfolding: Applications to Drug Discovery, chaired by 
Nikolay V. Dokholyan (University of North Carolina) and Marc Fasnacht 
(Columbia University)

New invited seminars to be presented and discussed:
Folding@Home: Using worldwide desktop grid computing to break fundamental
barriers in molecular simulation,Vijay Pande (Stanford University)
Design of a folding inhibitor of the HIV-1 Protease, Guido Tiana 
(University of Milano)
Simulations of peptide inhibitors of Amyloid-beta fibrillogenesis, 
Joan-Emma Shea (University of California, Santa Barbara)
Folding and aggregation: A physics-based all-atom modeling, Yong Duan 
(University of California Davis)
Application of discrete molecular dynamics to protein folding and 
aggregation, Sergey Buldyrev (Yeshiva University)
Dewetting in nanoscale hydrophobic plates collapse and multi-domain protein 
folding, Ruhong Zhou (IBM)

Recent invited seminars available in the Proteins Interest Group area for 
viewing and discussion:
Automated Methods for identifying Structural Motifs: Helix Couples in the 
Globins, Marc Fasnacht (Columbia University)
Reconstructing evasive protein states using NMR and molecular modeling: the 
Focal Adhesion Kinase story, Nikolay V. Dokholyan (University of North 
Carolina)
Protein modelling: simulating the thermodynamics and kinetics of protein 
folding, Jed Pitera (IBM)
Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family, 
Peter Winn (EMBL, Heidelberg)

Presentations will open on the eCheminfo Web site on the 9 May for a two 
week period of review and discussion and a conference call with the panel 
of presenters for Q&A on Monday, 23 May, 12.00 EDT.

eCheminfo InterAction Meeting Session, Philadelphia, 12 October 2005
Protein Folding, Misfolding & Aggregation: Applications to Disease
chaired by Nikolay V. Dokholyan (University of North Carolina at Chapel Hill),
eCheminfo 2005 InterAction Meeting, 11-13 October 2005, Philadelphia, USA
Updates loaded at http://echeminfo.colayer.net/COMTY_program

Approaches to medicine are rapidly changing as we begin to comprehend human 
disease at the most fundamental molecular level. Much of this change is 
heralded by a more quantitative and mechanistic understanding of the 
alterations of molecular structure and dynamics that produce disease. 
Recent years have brought a dramatic increase in the number of known 
associations between human disease and abnormalities in protein dynamics 
and structure. In particular, the number of diseases known to be associated 
with protein aggregation has increased several-fold. Since protein 
structure and dynamics are intimately related to protein cellular function, 
abnormalities in protein folding dynamics and structural stability often 
adversely affect cell life. Understanding protein folding, misfolding and 
aggregation will be vital to understanding human diseases, ranging from 
various forms of cancer to neurodegenerative diseases, and will facilitate 
the development of therapeutic strategies to combat these diseases.

The focus of the "Protein Folding, Misfolding & Aggregation: Applications 
to Disease" symposium is to bring together world-class researchers working 
on both theoretical and experimental fronts of the protein folding field, 
and have them present recent cutting-edge research results. The emphasis of 
the symposium is on communication and open discussion, which we hope will 
lead to new ideas and collaborations.

eCheminfo InterAction Meeting Session, Basel, 9 November 2005
Protein Folding & Dynamics
chaired by Wilfred van Gunsteren (ETH-Zurich)
eCheminfo 2005 InterAction Meeting, 8-10 November 2005, Basel, Switzerland
Updates loaded at http://echeminfo.colayer.net/COMTY_program

After decades of largely independent experimental and theoretical work, the 
field of protein folding is entering a mature age in which the two are 
converging. Experimental techniques have become sophisticated enough to 
probe the folding of small, fast-folding proteins and protein elements, 
while computational power and algorithms have reached a level at which 
simulating these events is tractable. The central goal for the "Protein 
folding and dynamics" symposium is to bring together researchers working on 
both theoretical and experimental fronts of the protein folding field, and 
have them present recent cutting-edge research results. The emphasis of the 
symposium is on communication and open discussion, which we hope will lead 
to new ideas and collaborations.

Posters
All registrants for the above Protein sessions are eligible to submit a 
Conference Poster. Attendees may view and discuss the Posters and leave 
messages for the authors on the Web site. Electronic poster and discussion 
sessions will be scheduled to take place at both the US and European 
InterAction Meetings.

Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and 
Contact Information should be submitted for consideration to echeminfo at 
douglasconnect.com Conference Posters can be presented as HTML, pdf, 
Powerpoint or Word documents.

Access
Access to all eCheminfo facilities and seminars on the website, either past 
or occurring at any session in 2005, including the Autumn meetings in 
Philadelphia and Basel, requires the completion of an eCheminfo membership 
through the website or by contacting Nicki Douglas 
(nicki.douglas [a] douglasconnect.com)

Barry Hardy
eCheminfo Community of Practice Manager

SignUp for program updates, membership or meeting registration through the 
eCheminfo CoP website: http://eCheminfo.com/
eCheminfo Blog: http://barryhardy.blogs.com/cheminfostream/

Barry Hardy, PhD
Douglas Connect, Switzerland
+41 61 851 0170 (office)
www.douglasconnect.com