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Register a new userAn Open Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular Geometries
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Advances in imaging methods such as electron microscopy, tomography and other modalities are enabling high-resolution reconstructions of cellular and organelle geometries. Such advances pave the way for using these geometries for biophysical and mathematical modeling once these data can be represented as a geometric mesh, which, when carefully conditioned, enables the discretization and solution of partial differential equations. In this study, we outline the steps for a naive user to approach GAMer 2, a mesh generation code written in C++ designed to convert structural datasets to realistic geometric meshes, while preserving the underlying shapes. We present two example cases, 1) mesh generation at the subcellular scale as informed by electron tomography, and 2) meshing a protein with structure from x-ray crystallography. We further demonstrate that the meshes generated by GAMer are suitable for use with numerical methods. Together, this collection of libraries and tools simplifies the process of constructing realistic geometric meshes from structural biology data.
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Recent advances in electron microscopy have enabled the imaging of single cells in 3D at nanometer length scale resolutions. An uncharted frontier for in silico biology is the ability to simulate cellular processes using these observed geometries. Enabling such simulations requires watertight meshing of electron micrograph images into 3D volume meshes, which can then form the basis of computer simulations of such processes using numerical techniques such as the Finite Element Method. In this paper, we describe the use of our recently rewritten mesh processing software, GAMer 2, to bridge the gap between poorly conditioned meshes generated from segmented micrographs and boundary marked tetrahedral meshes which are compatible with simulation. We demonstrate the application of a workflow using GAMer 2 to a series of electron micrographs of neuronal dendrite morphology explored at three different length scales and show that the resulting meshes are suitable for finite element simulations. This work is an important step towards making physical simulations of biological processes in realistic geometries routine. Innovations in algorithms to reconstruct and simulate cellular length scale phenomena based on emerging structural data will enable realistic physical models and advance discovery at the interface of geometry and cellular processes. We posit that a new frontier at the intersection of computational technologies and single cell biology is now open.
PCMSolver is an open-source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver needs only the molecular geometry to generate the cavity and the expectation value of the molecular electrostatic potential on the cavity surface. It then returns the solvent polarization back to the host program. The design is powerful and versatile: minimal loss of performance is expected, and a standard single point self-consistent field implementation requires no more than 2 days of work. We provide a brief theoretical overview, followed by two tutorials: one aimed at quantum chemistry program developers wanting to interface their code with PCMSolver, the other aimed at contributors to the library. We finally illustrate past and ongoing work, showing the librarys features, combined with several quantum chemistry programs.
Graph neural networks (GNNs) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction and drug-target interaction prediction. Despite the interest, GNN-based modeling is challenging as it requires graph data pre-processing and modeling in addition to programming and deep learning. Here we present DGL-LifeSci, an open-source package for deep learning on graphs in life science. DGL-LifeSci is a python toolkit based on RDKit, PyTorch and Deep Graph Library (DGL). DGL-LifeSci allows GNN-based modeling on custom datasets for molecular property prediction, reaction prediction and molecule generation. With its command-line interfaces, users can perform modeling without any background in programming and deep learning. We test the command-line interfaces using standard benchmarks MoleculeNet, USPTO, and ZINC. Compared with previous implementations, DGL-LifeSci achieves a speed up by up to 6x. For modeling flexibility, DGL-LifeSci provides well-optimized modules for various stages of the modeling pipeline. In addition, DGL-LifeSci provides pre-trained models for reproducing the test experiment results and applying models without training. The code is distributed under an Apache-2.0 License and is freely accessible at https://github.com/awslabs/dgl-lifesci.
Source localization in EEG represents a high dimensional inverse problem, which is severely ill-posed by nature. Fortunately, sparsity constraints have come into rescue as it helps solving the ill-posed problems when the signal is sparse. When the signal has a structure such as block structure, consideration of block sparsity produces better results. Knowing sparse Bayesian learning is an important member in the family of sparse recovery, and a superior choice when the projection matrix is highly coherent (which is typical the case for EEG), in this work we evaluate the performance of block sparse Bayesian learning (BSBL) method for EEG source localization. It is already accepted by the EEG community that a group of dipoles rather than a single dipole are activated during brain activities; thus, block structure is a reasonable choice for EEG. In this work we use two definitions of blocks: Brodmann areas and automated anatomical labelling (AAL), and analyze the reconstruction performance of BSBL methodology for them. A realistic head model is used for the experiment, which was obtained from segmentation of MRI images. When the number of simultaneously active blocks is 2, the BSBL produces overall localization accuracy of less than 5 mm without the presence of noise. The presence of more than 3 simultaneously active blocks and noise significantly affect the localization performance. Consideration of AAL based blocks results more accurate source localization in comparison to Brodmann area based blocks.
Objective: We evaluate a fully-automated femoral cartilage segmentation model for measuring T2 relaxation values and longitudinal changes using multi-echo spin echo (MESE) MRI. We have open sourced this model and corresponding segmentations. Methods: We trained a neural network to segment femoral cartilage from MESE MRIs. Cartilage was divided into 12 subregions along medial-lateral, superficial-deep, and anterior-central-posterior boundaries. Subregional T2 values and four-year changes were calculated using a musculoskeletal radiologists segmentations (Reader 1) and the models segmentations. These were compared using 28 held out images. A subset of 14 images were also evaluated by a second expert (Reader 2) for comparison. Results: Model segmentations agreed with Reader 1 segmentations with a Dice score of 0.85 +/- 0.03. The models estimated T2 values for individual subregions agreed with those of Reader 1 with an average Spearman correlation of 0.89 and average mean absolute error (MAE) of 1.34 ms. The models estimated four-year change in T2 for individual regions agreed with Reader 1 with an average correlation of 0.80 and average MAE of 1.72 ms. The model agreed with Reader 1 at least as closely as Reader 2 agreed with Reader 1 in terms of Dice score (0.85 vs 0.75) and subregional T2 values. Conclusions: We present a fast, fully-automated model for segmentation of MESE MRIs. Assessments of cartilage health using its segmentations agree with those of an expert as closely as experts agree with one another. This has the potential to accelerate osteoarthritis research.
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