|
|
|
|
eCheminfo InterAction Meeting Session, Philadelphia, 11 October 2005 (proceedings available through website)
New Developments in Biophysical Applications of Quantum Mechanics
chaired by Ken Merz (University of Florida) and Lance Westerhoff (QuantumBio)
eCheminfo 2005 InterAction Meeting, 11-12 October 2005, Philadelphia, USA
Presenters and Discussion Leaders
Use of Quantum Mechanics in the Process of Drug Discovery, Ramkumar Rajamani (Bristol-Myers Squibb)
Semiempirical Comparative Binding Energy Analysis (SE- COMBINE) of a series of Trypsin Inhibitors, Martin Peters (Penn State)
Application of a Database of Quantum Calculations for RNA Catalysis (QCRNA) in the Design of New Multi-scale Quantum Models for Phosphoryl Transfer Reactions, Darrin York (University of Minnesota)
Mixed Quantum Mechanics/Molecular Mechanics Modeling of Protein-Ligand Complexes, Richard Friesner (Columbia University)
A Combined QM/MM Appoach for Analyzing Energy Components in Protein-Ligand Complexes, Jiali Gao (University of Minnesota)
eCheminfo InterAction Meeting Session, Basel, 10 November 2005 (proceedings available through website)
Computational Biochemistry
chaired by Alessandro Curioni (IBM Zurich)
eCheminfo 2005 InterAction Meeting, 9-10 November 2005, Basel, Switzerland
Presenters & Discussion Leaders
On the art of computing of the Infra Red Spectra of molecules in the condensed phase, Paul Tavan (University of Munich)
Application of Hybrid QM/MM Methods to the Simulation of Biological Systems, Ursula Roethlisberger (Swiss Federal Institute of Technology, Lausanne)
Applications in Computational Quantum Biochemistry, Alessandro Curioni (IBM Zurich)
Kinetic isotope effects for enzyme-catalysed methyl transfer, Ian Williams (University of Bath)
Determination of the Catalytic Reaction Pathways in Urate Oxidase using Quantum Chemistry Tools, Gerald Monard (Universite Henri Poincare – Nancy)
The Role of Quantum Mechanics in Structure-Based Drug Design, Ken Merz (University of Florida and QuantumBio)
Posters
All registrants and members are eligible to submit a Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site.
Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Posters can be presented as HTML, pdf, Powerpoint or Word documents.
Web-based conference session, May 2005 (Proceedings available on website)
Applications of Quantum Mechanics in Computational Biochemistry, co-chaired by Alessandro Curioni (IBM Zurich) and Lance Westerhoff (QuantumBio)
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)
Quantum Mechanics for Drug Discovery, Lance Westerhoff & Ken Merz (QuantumBio)
Computational Biochemistry, Alessandro Curioni (IBM Zurich)
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)
|
|
|
|
|
|
|
