Cheminfostream

Quantum Biochemistry Applications in Drug Discovery

Activities, programs, abstracts and speaker bios of the eCheminfo Quantum Biochemistry interest group are now being located at http://echeminfo.colayer.net/COMTY_quantum
Upcoming activities include a Web conference (opening May 9), and sessions at  the eCheminfo Autumn InterAction meetings in Philadelphia, US (October 11-12) and Basel, Switzerland (November 9-10)

Web-based conference session, May 2005
Applications of Quantum Mechanics in Computational Biochemistry, co-chaired by Alessandro Curioni (IBM Zurich) and Lance Westerhoff (QuantumBio)

Invited seminars available for discussion:
Determination of the protonation states of the key aspartates in β- Secretase through QM/MM X-ray structure refinement, Ning Yu (Pennsylvania State University)
Computational Studies of Protein-Ligand and Protein-Solvent Interactions, Kaushik Raha (UCSF)
Computational Biochemistry, Alessandro Curioni (IBM Zurich)
Quantum Mechanics for Drug Discovery, Lance Westerhoff & Ken Merz (QuantumBio)
Analysing enzyme activity and specificity by QM/MM modelling, Adrian Mulholland (University of Bristol)
Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods, Darrin York (University of Minnesota)
Towards quantum mechanical force fields for biomolecules, Richard Bryce (University of Manchester)
The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions, Harald Lanig (Erlangen University)

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, 24 May, 12.00 EDT.

eCheminfo InterAction Meeting Session, Philadelphia, 11 October 2005
New Developments in Biophysical Applications of Quantum Mechanics
chaired by Ken Merz/Lance Westerhoff (QuantumBio)
eCheminfo 2005 InterAction Meeting, 11-12 October 2005, Philadelphia, USA
Updates loaded at http://echeminfo.colayer.net/COMTY_program

eCheminfo InterAction Meeting Session, Basel, 10 November 2005
Computational Biochemistry
chaired by Alessandro Curioni (IBM Zurich)
eCheminfo 2005 InterAction Meeting, 9-10 November 2005, Basel, Switzerland
Updates loaded at http://echeminfo.colayer.net/COMTY_program

Posters
All registrants for the above 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 at douglasconnect.com)

Barry Hardy
eCheminfo Community of Practice Manager

SignUp for program updates, membership or meeting registration on the eCheminfo CoP website: http://eCheminfo.com/

Protein Modeling: Applications to Drug Discovery

Activities, programs, abstracts and speaker bios of the eCheminfo Protein interest group 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 11-12) and Basel, Switzerland (November 9-10)

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, 11 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, 11-12 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, 10 November 2005
Protein Folding & Dynamics
chaired by Wilfred van Gunsteren (ETH-Zurich)
eCheminfo 2005 InterAction Meeting, 9-10 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.

Barry Hardy
eCheminfo Community of Practice Manager

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