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Applications of
Cheminformatics & Chemical Modelling
to Drug Discovery

Abstracts

Abstracts (Autumn InterAction Meetings 2005)

Catalytic origins of protein misfolding in end-stage renal failure, Andrew Miranker, Yale University

Detection of Intermediate States of Cell Adhesion Proteins Using Discrete Molecular Dynamics (DMD) Simulations Constrained By Nuclear Magnetic Resonance (NMR) Hydrogen Exchange (HX) Data, Richard Dixon, University of North Carolina at Chapel Hill

Aspects of beta-peptide folding from molecular-dynamics simulation, Xavier Daura, University of Barcelona

Simple yet Predictive Protein Models, Nikolay V. Dokholyan, University of North Carolina

BOX_1pf - rented back . . .

Structure determination of native and non-native protein conformations using NMR-derived restraints, Michele Vendruscolo, University of Cambridge

Direct observation of protein folding, misfolding and prion-like conformational infectivity, Feng Ding, University of North Carolina

Protein Dynamics Measured by Triplet-Triplet Energy Transfer, Thomas Kiefhaber, University of Basel

BOX_1sj - rented back . . .

Amyloid beta-protein oligomerization and Alzheimer's disease, David Teplow, David Geffen School of Medicine at UCLA

All-atom protein folding with stochastic optimization methods, Wolfgang Wenzel, University of Karslruhe

Dynamics of Protein Binding, Reaction and Structural Change, Jeremy Smith, University of Heidelberg

Abstracts (Web-based Conference Session, Spring 2005); seminars available on website

Reconstructing evasive protein states using NMR and molecular modeling: the Focal Adhesion Kinase story, Nikolay V. Dokholyan, University of North Carolina

Automated Methods for identifying Structural Motifs: Helix Couples in the Globins, Marc Fasnacht, Columbia University

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

BOX_1sc - rented back . . .

Dewetting in nanoscale hydrophobic plates collapse and multi-domain protein folding, Ruhong Zhou, IBM

Design of a folding inhibitor of the HIV-1 Protease, Guido Tiana, University of Milan

Simulations of peptide inhibitors of Amyloid-beta fibrillogenesis, Joan-Emma Shea, University of California, Santa Barbara

Folding@Home: Using worldwide desktop grid computing to break fundamental barriers in molecular simulation, Vijay Pande, Stanford University

Folding and aggregation: A physics-based all-atom modeling, Yong Duan, University of California, Davis

BOX_s1 - rented back . . .

Application of discrete molecular dynamics to protein folding and aggregation, Sergey Buldyrev, Yeshiva University

BOX_1qc - rented back . . .

News and Announcements

Advanced Workshop Week
Drug Discovery Design Methods
Oxford, 26-30 July 2010
Predictive ADME & Toxicology
Oxford, 2-6 August 2010

InterAction Meetings 2009
Advances in Drug Discovery Informatics
Philadelphia, 13-16 Oct. 2009

InnovationWell
InnovationWell Workshops

Virtual Proceedings for Members
eCheminfo 2005 InterAction Meeting
eCheminfo 2004 Conference

Featured Talks for Visitors
Open Archives as a Route for the Capture, Dissemination and Access to Chemical Information – Simon Coles, University of Southampton

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