arXiv subjects

Cameron Mura

Publications and source records attributed to Cameron Mura.

21 records · Page 2Linked to original sources

arXiv2014

PaPy: Parallel and Distributed Data-processing Pipelines in Python

PaPy, which stands for parallel pipelines in Python, is a highly flexible framework that enables the construction of robust, scalable workflows for either generating or processing voluminous datasets. A workflow is created from user-written Python functions (nodes) connected by 'pipes' (edges) into a directed acyclic graph. These functions are arbitrarily definable, and can make use of any Python modules or external binaries. Given a user-defined topology and collection of input data, functions are composed into nested higher-order maps, which are transparently and robustly evaluated in parallel on a single computer or on remote hosts. Local and remote computational resources can be flexibly pooled and assigned to functional nodes, thereby allowing facile load-balancing and pipeline optimization to maximize computational throughput. Input items are processed by nodes in parallel, and traverse the graph in batches of adjustable size -- a trade-off between lazy-evaluation, parallelism, and memory consumption. The processing of a single item can be parallelized in a scatter/gather scheme. The simplicity and flexibility of distributed workflows using PaPy bridges the gap between desktop -> grid, enabling this new computing paradigm to be leveraged in the processing of large scientific datasets.

cs.PL↗

arXiv2014

Ten Simple Rules for Creating Biomolecular Graphics

One need only compare the number of three-dimensional molecular illustrations in the first (1990) and third (2004) editions of Voet & Voet's "Biochemistry" in order to appreciate this field's profound communicative value in modern biological sciences -- ranging from medicine, physiology, and cell biology, to pharmaceutical chemistry and drug design, to structural and computational biology. The cliché about a picture being worth a thousand words is quite poignant here: The information 'content' of an effectively-constructed piece of molecular graphics can be immense. Because biological function arises from structure, it is difficult to overemphasize the utility of visualization and graphics in molding our current understanding of the molecular nature of biological systems. Nevertheless, creating effective molecular graphics is not easy -- neither conceptually, nor in terms of effort required. The present collection of Rules is meant as a guide for those embarking upon their first molecular illustrations.

q-bio.BM↗

arXiv2014

An Introduction to Biomolecular Simulations and Docking

The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given biomolecule also samples (and is sampled by) a rapidly fluctuating local environment comprised of other biopolymers, small molecules, water, ions, etc. that diffuse to within a few nanometers, leading to inter-molecular contacts that stitch together large supramolecular assemblies. Indeed, all biological systems can be viewed as dynamic networks of molecular interactions. As a complement to experimentation, molecular simulation offers a uniquely powerful approach to analyze biomolecular structure, mechanism, and dynamics; this is possible because the molecular contacts that define a complicated biomolecular system are governed by the same physical principles (forces, energetics) that characterize individual small molecules, and these simpler systems are relatively well-understood. With modern algorithms and computing capabilities, simulations are now an indispensable tool for examining biomolecular assemblies in atomic detail, from the conformational motion in an individual protein to the diffusional dynamics and inter-molecular collisions in the early stages of formation of cellular-scale assemblies such as the ribosome. This text introduces the physicochemical foundations of molecular simulations and docking, largely from the perspective of biomolecular interactions.

q-bio.BM↗