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Molecular dynamics simulations have been used to study molecular encounters and recognition. In recent works, simulations using high concentration of interacting molecules have been performed. In this paper, we consider the practical problems for setting up the simulation and to analyse the results of the simulation. The simulation of beta 2-microglobulin association and the simulation of the binding of hydrogen peroxide by glutathione peroxidase are provided as examples. [ABSTRACT FROM AUTHOR]

Tumorigenesis can in principle result from many combinations of mutations, but only a few roughly equivalent sequences of mutations, or "progression pathways," seem to account for most human tumors. Phylogenetics provides a promising way to identify common progression pathways and markers of those pathways. This approach, however, can be confounded by the high heterogeneity within and between tumors, which makes it difficult to identify conserved progression stages or organize them into robust progression pathways. To tackle this problem, we previously developed methods for inferring progression stages from heterogeneous tumor profiles through computational unmixing. In this paper, we develop a novel pipeline for building trees of tumor evolution from the unmixed tumor data. The pipeline implements a statistical approach for identifying robust progression markers from unmixed tumor data and calling thosemarkers in inferred cell states. The result is a set of phylogenetic characters and their assignments in progression states to which we apply maximum parsimony phylogenetic inference to infer tumor progression pathways. We demonstrate the full pipeline on simulated and real comparative genomic hybridization (CGH) data, validating its effectiveness and making novel predictions of major progression pathways and ancestral cell states in breast cancers. [ABSTRACT FROM AUTHOR]

Medical image segmentation is an essential and challenging aspect in computer-aided diagnosis and also in pattern recognition research. This paper proposes a hybrid method for magnetic resonance (MR) image segmentation. We first remove impulsive noise inherent in MR images by utilizing a vector median filter. Subsequently, Otsu thresholding is used as an initial coarse segmentation method that finds the homogeneous regions of the input image. Finally, an enhanced suppressed fuzzy c-means is used to partition brain MR images into multiple segments, which employs an optimal suppression factor for the perfect clustering in the given data set. To evaluate the robustness of the proposed approach in noisy environment, we add different types of noise and different amount of noise to T1-weighted brain MR images. Experimental results show that the proposed algorithm outperforms other FCM based algorithms in terms of segmentation accuracy for both noise-free and noise-inserted MR images. [ABSTRACT FROM AUTHOR]