Scientific Program

Plenary Lecture

Program -> Plenary and Semi-Plenary -> Wed.9:00.H 0105 title only | abstract | bio sketch

Wednesday, 9:00 - 9:50 h, H 0105


Christof Schütte
Optimal control of molecular dynamics using Markov state models


Chair: Martin Skutella


Abstract:
Molecular systems exhibits complicated dynamical behavior that is responsible for its (biological or nanotechnological) functionality. The effective dynamics can be characterized by the switching behavior between several metastable states, the so-called conformations of the system. Therefore, steering a molecular system from one conformation into another one means controlling its functionality. This talk considers optimal control problems that appear relevant in molecular dynamics (MD) applications and belong to the class of ergodic stochastic control problems in high dimensions. It will be demonstrated how the associated Hamilton-Jacobi-Bellman (HJB) equation can be solved. The main idea is to first approximate the dominant modes of the MD transfer operator by a low-dimensional, so-called Markov state model (MSM), and then solve the HJB for the MSM rather than the full MD. The approach rests on the interpretation of the corresponding HJB equation as a nonlinear eigenvalue problem that, using a logarithmic transformation, can be recast as a linear eigenvalue problem, for which the principal eigenvalue and the associated eigenfunction are sought. The resulting method will be illustrated in application to the maximization of the population of alpha-helices in an ensemble of small biomolecules (Alanine dipeptide).

 

 

Program -> Plenary and Semi-Plenary -> Wed.9:00.H 0105 title only | abstract | bio sketch

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