Applications of
Cheminformatics & Chemical Modelling
to Drug Discovery
Abstracts



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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 . . .
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