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Multiscale integrators for dynamics
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The Title
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Computational study of effectiveness
Planned research activities
Subsections
Multiscale integrators for dynamics of biomolecules
Year I: Nonlinear MOLLY filter
Year I: Time scale splitting
Multiscale Semi-Implicit Constrained MD (M
USICO
)
Year II: M
USICO
1
Year III: M
USICO
2
Years IV and V: M
USICO
3
Scalable biased Monte Carlo sampling algorithm for statistical sampling
Year I: Validation of new method
Years II and III: Multiple time stepping and fast electrostatics
Dissemination of Results
P
ROTO
M
OL
Development
Years I and II: Automated Empirical Optimization of Software
Collaborative applications
Permeation and gating in ion channels
Computational study of effectiveness of anti breast-cancer drugs
Jesus Izaguirre 2001-07-27
