Cheminfostream

eCheminfo US Autumn 2005 InterAction Meeting

The eCheminfo US Autumn 2005 InterAction Meeting will be taking place at Bryn Mawr College, Philadelphia, US, 11-12 October.  Program information and registration is available through the eCheminfo website at http://echeminfo.com/

The theme of the meeting is the application of cheminformatics and chemical modelling to drug discovery and will include the following sessions:

Virtual Screening, Docking & Scoring, chaired by Max Cummings (Johnson & Johnson); Web-based Services in Drug Design, chaired by Marc Nicklaus, (National Institutes of Health); Protein Folding, Misfolding & Aggregation: Applications to Disease, chaired by Nikolay V. Dokholyan (University of North Carolina); New Developments in Biophysical Applications of Quantum Mechanics, chaired by Ken Merz/Lance Westerhoff (QuantumBio); Simulation of Membranes & Ion Channels, co-chaired by Richard Pastor (FDA) & Michael Klein (University of Pennsylvania)

Invited Speakers include:
Emanuele Perola (Vertex), Mark McGann (Openeye), John Irwin (UCSF), Renee DesJarlais (Johnson & Johnson), Willem Nissink (Cambridge Crystallographic Data Centre), Brad Feuston (Merck), Brett Tounge (Johnson & Johnson), Steve Bryant (NCBI), David Covell (NCI), Andrew Miranker (Yale University), David Teplow (David Geffen School of Medicine at UCLA), Ron Wetzel (University of Tenessee Medical Center), Michael Thorpe (Arizona State University), Feng Ding (University of North Carolina), Mike Pitman (IBM), Jeff Klauda (NIH), Emad Tajkhorshid (Beckman Institute, University of Illinois at Urbana-Champaign), Richard Pastor (FDA), Preston Moore (USIP), Jian Li (Johnson & Johnson), Martin Peters (Penn State), Darrin York (University of Minnesota)

The eCheminfo meetings will have exhibitor tables for software demos and evening poster sessions; posters will also be available for viewing through the website.  Posters can be on any informatics or modeling topic of relevance to drug discovery. Those who cannot make the meetings are also able to register to access all presentations, posters and discussions through the eCheminfo website. Registrants for the US meeting will also be able to access the full proceedings with audio of the equivalent European meeting being held in Basel, Switzerland.

Poster Abstracts (ca. 300 words) should be sent to eCheminfo at douglasconnect.com

The InnovationWell US community of practice Autumn meeting will be taking place at the same location and on the same dates as the eCheminfo US meeting.  This meeting will be covering semantic web applications in drug discovery, personalised medicine, knowledge management and transfer in R&D, clinical trial productivity, drug safety knowledge management and predictive toxicology.  All eCheminfo registrants will also have access to the InnovationWell meeting activities. (See http://innovationwell.net/ for more details).

Please register early for the meetings as the number of places are limited.  You can register for the meeting on the website or contact Nicki Douglas (nicki.douglas at douglasconnect.com, +41 61 851 0461) to reserve your place.

Barry Hardy
Community of Practice Manager
Douglas Connect

eCheminfo Autumn 2005 InterAction Meetings

The focus of the eCheminfo Autumn 2005 InterAction Meetings on Applications of Cheminformatics & Chemical Modelling to Drug Discovery is to bring together world-class researchers working in the drug discovery field, and have them present recent cutting-edge research results. The meetings are intended to bring together researchers in both industry, government and academia and on an international basis.  Both US and European meetings will be held in key pharma and life science centers of activity in the US and Europe.  The emphasis of these community of practice meetings and format is on communication, discussion and networking, leading to new opportunities, collaborations and best practices. 

All sessions will involve presentations from leading invited researchers, roundtable discussions, and poster sessions and software demonstrations running on a local wireless network.  All presentations from both meetings will be available to registrants for remote access through the eCheminfo website. SignUp and registration for the meetings can be completed through the eCheminfo website.

Philadelphia, US, Oct 11-12

Virtual Screening, Docking & Scoring, chaired by Max Cummings (Johnson & Johnson)

Web-based Services in Drug Discovery, chaired by Marc Nicklaus (National Institutes of Health)

Protein Folding, Misfolding & Aggregation: Applications to Disease, chaired by Nikolay V. Dokholyan (University of North Carolina)

New Developments in Biophysical Applications of Quantum Mechanics, chaired by Ken Merz and Lance Westerhoff (QuantumBio)

Simulation of Membranes & Ion Channels, co-chaired by Richard Pastor (FDA) and Michael Klein (University of Pennsylvania)

Basel, Switzerland, Nov 9-10

Web-based Services in Drug Discovery, chaired by Kim Henrick (European Bioinformatics Institute)

Computational Biochemistry, chaired by Alessandro Curioni (IBM Zurich)

Fluid Flow in Nanopores, chaired by Nick Quirke (Imperial College London)

Applications of Machine Learning & Graph Mining in Drug Discovery, chaired by Stefan Kramer (Technische Universitaet Muenchen)

Protein Folding and Dynamics, chaired by Wilfred van Gunsteren (ETH-Zurich)

Barry Hardy
eCheminfo Community of Practice Manager
eCheminfo.com

Structure, Function, Self-assembly and Origin of Simple Membrane Proteins

Andrew Pohorille, head of the NASA Center for Computational Astrobiology and Fundamental Biology, will present the following seminar at the eCheminfo 2004 Web conference (http://echeminfo.com), starting 8 November 2004.

Structure, Function, Self-assembly and Origin of Simple Membrane Proteins

Integral membrane proteins perform such essential cellular functions as transport of ions, nutrients and waste products across cell walls, transduction of environmental signals, regulation of cell fusion, recognition of other cells, energy capture and its conversion into high-energy compounds. In fact, 30% of genes in modern organisms codes for membrane proteins.

Although contemporary membrane proteins or their functional assemblies are quite complex, their transmembrane fragments are remarkably simple. Their most common structural motif is a bundle of alpha-helices. In a series of molecular dynamics computer simulations we investigated self-organizing properties of simple membrane proteins based on this structural motif. Specifically, we studied folding and insertion into membranes of short, nonpolar or amphiphatic peptides. We also investigated glycophorin A, a peptide that forms sequence-specific dimers, and a transmembrane aggregate of four identical alpha-helices that forms an efficient and selective voltage-gated proton channel.

Many peptides are attracted to water-membrane interfaces. Once at the interface, nonpolar peptides spontaneously fold to alpha-helices. Whenever the sequence permits, peptides that contain both polar and nonpolar amino also adopt helical structures, in which polar and nonpolar amino acids are immersed in water and membrane, respectively. Specific identity of side chains is less important. Helical peptides at the interface could insert into the membrane and adopt a transmembrane orientation. This is, however, unfavorable because polar groups in the peptide become completely dehydrated.
The unfavorable free energy of insertion can be regained through association of helices in the membrane. These helical bundles could form channels capable of transporting ions and small molecules across membranes. Stability of transmembrane aggregates of simple proteins is often only marginal and, therefore, it can be regulated by environmental signals or small sequence modifications.

A key step in the earliest evolution of membrane proteins was the emergence of selectivity for specific substrates. Many channels could become selective if one or only a few properly chosen amino acids are properly placed along the channel, acting as filters or gates. This is a convenient evolutionary solution because it does not require imposing conditions on the whole sequence.

Barry Hardy
Douglas Connect
www.douglasconnect.com
Cheminformatics & Chemical Modelling in Drug Discovery: echeminfo.com
Cheminfostream Blog: http://barryhardy.blogs.com/cheminfostream/