Monte Carlo methods. Vol. 1: basics
Monte Carlo methods. Vol. 1: basics
Cooling schedules for optimal annealing
Mathematics of Operations Research
Sparse matrices in matlab: design and implementation
SIAM Journal on Matrix Analysis and Applications
Using motion planning to study protein folding pathways
RECOMB '01 Proceedings of the fifth annual international conference on Computational biology
Molecular Dynamics Simulation: Elementary Methods
Molecular Dynamics Simulation: Elementary Methods
A Motion Planning Approach to Flexible Ligand Binding
Proceedings of the Seventh International Conference on Intelligent Systems for Molecular Biology
Proceedings of the 5th International Conference on Intelligent Systems for Molecular Biology
Algorithmic issues in modeling motion
ACM Computing Surveys (CSUR)
Approximation of protein structure for fast similarity measures
RECOMB '03 Proceedings of the seventh annual international conference on Research in computational molecular biology
On discrete models and immunological algorithms for protein structure prediction
Natural Computing: an international journal
Simulating protein motions with rigidity analysis
RECOMB'06 Proceedings of the 10th annual international conference on Research in Computational Molecular Biology
Predicting experimental quantities in protein folding kinetics using stochastic roadmap simulation
RECOMB'06 Proceedings of the 10th annual international conference on Research in Computational Molecular Biology
Topology-based visualization of transformation pathways in complex chemical systems
EuroVis'11 Proceedings of the 13th Eurographics / IEEE - VGTC conference on Visualization
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Classic techniques for simulating molecular motion, such as the Monte Carlo and molecular dynamics methods, generate individual motion pathways one at a time and spend most of their time trying to escape from the local minima of the energy landscape of a molecule. Their high computational cost prevents them from being used to analyze many pathways. We introduce Stochustic Roadmap Sirrrcllation (SRS), a new approach for exploring the kinetics of molecular motion by simultaneously examining multiple pathways encoded compactly in a graph, called a roadmap. A roadmap is computed by sampling a molecule's conformation space at random. The computation does not suffer from the localminima problem encountered with existing methods. Each path in the roadmap represents a potential motion pathway and is associated with a probability indicating the likelihood that the molecule follows this pathway. By viewing the roadmap as a Markov chain, we can efficiently compute kinetic properties of molecular motion over the entire molecular energy landscape. We also prove that, in the limit, SRS converges to the same distribution as Monte Carlo simulation. To test the effectiveness of our approach, we apply it to the computation of the transmission coefficients for protein folding, an important order parameter that measures the "kinetic distance" of a protein's conformation to its native state Our computational studies show that SRS obtains more accurate results and achieves several orders- of- magnitude reduction in computation time, compared with Monte Carlo simulatio.