Workshop IV: Physical Frameworks for Sampling Chemical Compound Space - IPAM

Workshop IV: Physical Frameworks for Sampling Chemical Compound Space

Part of the Long Program Navigating Chemical Compound Space for Materials and Bio Design
May 16 - 20, 2011

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, May 16, 2011

Morning Session

08:00-09:00
Check-In/Light Breakfast (Hosted by IPAM)
09:00-09:50
Weitao Yang (Duke University)
Gradient-based Optimization for Molecular Design
10:00-10:15
Break
10:15-11:05
Dario Alfe (University College London)
Composition of the Earth's core from ab-initio calculation of chemical potentials
11:15-11:30
Break
11:30-12:20
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From Density Functional Theory Based Calculations Towards the Design of New Materials

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
David Beratan (Duke University)
Coupling Theoretical Explorations in Chemical Space to Synthesis
15:30-16:00
Break
16:00-16:50
Carlos Cardenas (University of Chile)
Chemical reactivity descriptors applied to the problem of finding optimal doping positions of small metal clusters
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, May 17, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Igor Abrikosov (Linköping University)
MAGNETIC EFFECTS IN SIMULATIONS OF STRUCTURAL TRANSFORMATIONS BELOW AND ABOVE THE MAGNETIC TRANSITION TEMPERATURE
10:00-10:15
Break
10:15-11:05
Edward Maginn (University of Notre Dame)
On the use of gradual transformation methods in computing phase behavior
11:15-11:30
Break
11:30-12:20
David Kofke (SUNY Buffalo)
Some Recent Advances in Free Energy and Sampling Methods for Crystals, Mixtures and Coexisting Phases

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Alejandro Toro-Labbe (Pontificia Universidad Catolica de Chile)
Toward a Complete Characterization of the Mechanism of Chemical Reactions
15:00-15:15
Break
15:15-16:05
Ping Liu (Brookhaven National Laboratory)
Theoretical insight into heterogeneous catalysis
16:15-16:30
Break
16:30-17:20
Jeffery Saven (University of Pennsylvania)
Theoretical approaches for protein sequence ensembles with applications to design

Wednesday, May 18, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Herschel Rabitz (Princeton University)
Why is Chemical Synthesis and Property Optimization Easier than Expected?
10:00-10:15
Break
10:15-11:05
Jochen Blumberger (University College London)
Towards a computational design of an oxygen tolerant H2 converting enzyme
11:15-11:30
Break
11:30-12:20
Peter Wipf (University of Pittsburgh)
Synthetic Explorations of Heterocyclic Diversity

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Clemence Corminboeuf (École Polytechnique Fédérale de Lausanne (EPFL))
Computational Design of Molecular Properties: Spotlight on Accuracy and Electronic Tuning
15:00-15:15
Break
15:15-16:05
Ivano Tavernelli (École Polytechnique Fédérale de Lausanne (EPFL))
Ab-initio methods for molecular design
16:15-16:30
Break
16:30-17:20
Alejandro Perez Paz (New York University)
Path integral computation of quantum free energy differences due to alchemical transformations

Thursday, May 19, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Toon Verstraelen (Ghent University)
Faster potential energy surfaces: the 'art' of making force fields
10:00-10:15
Break
10:15-11:05
Nigel Wilding (University of Bath)
Structure and phase behavior of highly size-asymmetrical fluid mixtures
11:15-11:30
Break
11:30-12:20
Peter Minary (Stanford University)
Conformational Optimization and Sampling Along Natural Coordinates

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Marialore Sulpizi (Johannes Gutenberg-Universität Mainz)
Structure and reactivity of interfaces from Density-Functional Theory simulations
15:30-16:00
Break
16:00-16:50
Markus Reiher (ETH Zurich)
The Inverse Quantum Chemical Approach to Molecular Vibrational Properties

Friday, May 20, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Paul Ayers (McMaster University)
Modeling Molecular and Macromolecular Acidity with Quantitative Property-Activity Relations and Machine Learning
10:00-10:15
Break
10:15-11:05
Michael Deem (Rice University)
A Database of New Zeolite-Like Materials
11:15-11:30
Break
11:30-12:20
Olivier Michielin (Swiss Institute of Bioinformatics)
Exploring the chemical space of small molecule cancer therapies using a fragment based approach

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Sameer Varma (University of South Florida)
Biological mechanisms for exploiting chemical diversity
15:30-16:00
Break
16:00-16:50
Michel Cuendet (Cornell University)
Dissecting protein-protein interactions and side chain cooperativity.
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