11 papers · ranked by Valyu relevance
Yangyang Li, Rendong Yang
We introduce PxBLAT, a Python library designed to enhance usability and efficiency in interacting with the BLAST-like alignment tool (BLAT). PxBLAT provides an intuitive application programming interface (API) design, allowing the incorporation of its functionality directly into Python-based bioinformatics workflows.…
Yangyang Li, Rendong Yang
Background With the surge in genomic data driven by advancements in sequencing technologies, the demand for efficient bioinformatics tools for sequence analysis has become paramount. BLAST-like alignment tool (BLAT), a sequence alignment tool, faces limitations in performance efficiency and integration with modern…
Martin Larralde, Georg Zeller, Can Alkan
Protein similarity search and annotation is a key part of biological sequence analysis, allowing for the discovery of protein function from sequence data. Improving on Position-Specific Scoring Matrices that were used historically to search for motifs, Profile Hidden Markov Models (pHMMs) were introduced in HMMER () to…
M. Eric Irrgang, Caroline Davis, Peter M. Kasson, Dina Schneidman-Duhovny
'Dina Schneidman-Duhovny'] Gmxapi provides an integrated, native Python API for both standard and advanced molecular dynamics simulations in GROMACS. The Python interface permits multiple levels of integration with the core GROMACS libraries, and legacy support is provided via an interface that mimics the command-line…
Wanling Song, Robin A. Corey, T. Bertie Ansell, C. Keith Cassidy + 4 more
Interactions from Molecular Dynamics Simulations Authors: ['Wanling Song' 'Robin A. Corey' 'T. Bertie Ansell' 'C. Keith Cassidy' 'Michael R. Horrell' 'Anna L. Duncan' 'Phillip J. Stansfeld' 'Mark S. P. Sansom'] Lipids play important modulatory and structural roles for membrane proteins. Molecular dynamics simulations…
Erick Martins Ratamero, Kiya Govek, Julio Mateos Langerak, Fernando Cervantes Sanchez + 1 more
Many research laboratories need to manage, process, and analyze the increasingly large volumes and complexity of data being produced by state-of-the-art bioimaging platforms. OMERO is a popular open-source client-server application that provides a unified interface for managing and working with bioimages and their…
João Victor da Silva Guerra, Helder Veras Ribeiro-Filho, Gabriel Ernesto Jara, Leandro Oliveira Bortot + 2 more
Background Biomolecular interactions that modulate biological processes occur mainly in cavities throughout the surface of biomolecular structures. In the data science era, structural biology has benefited from the increasing availability of biostructural data due to advances in structural determination and…
Keyu Xu, Zeyuan Di, Jianquan Zhao, Haicang Zhang + 1 more
Proteins are essential biological macromolecules that play a crucial role in living organisms. Protein-protein interactions, which govern various biological processes such as signal transduction, cell metabolism, and cell growth, are key aspect of protein function. The strength of these interactions, characterized by…
Jan Janssen, Janine George, Julian Geiger, Marnik Bercx + 7 more
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow…
Leopold Endres, Tobias Olenyi, Kyra Erckert, Konstantin Weißenow + 2 more
Identifying residues in a protein involved in ligand binding is important for understanding its function. bindEmbed21DL is a Machine Learning method which predicts protein-ligand binding on a per-residue level using embeddings derived from the protein Language Model (pLM) ProtT5. This method relies solely on sequences…
Knut Rand, Ivar Grytten, Milena Pavlovic, Chakravarthi Kanduri + 1 more
Python is a popular and widespread programming language for scientific computing, in large part due to the powerful array programming library NumPy, which makes it easy to write clean, vectorized and efficient code for handling large datasets. A challenge with using array programming for biological data is that the…