Do you need to write correct software for your science? Will your software need to change over time? Do you need to make your software faster, or more scalable? How will your users learn how to use your software? How will you convince people to invest in your software? What […]
We are pleased to announce the publication of this paper in the journal Scientific Reports. Abstract We present SpotOn, a web server to identify and classify interfacial residues as Hot-Spots (HS) and Null-Spots (NS). SpotON implements a robust algorithm with a demonstrated accuracy of 0.95 and sensitivity of 0.98 on an […]
This paper has recently been published in the Journal of Chemical Theory and Computation. Abstract Nucleotide-sequence-dependent interactions between proteins and DNA are responsible for a wide range of gene regulatory functions. Accurate and generalizable methods to evaluate the strength of protein–DNA binding have long been sought. While numerous computational approaches have […]
This paper is published in Data Science and Engineering, to appear in special issue “HPC-enabled Modelling for Big Data Problems in Life, Socio-Economical and Physical Sciences“. The Common Workflow Language is a core part of the Workflows component of BioExcel. Abstract Information integration and workflow technologies for data analysis have […]
The paper Identifiers for the 21st century: How to design, provision, and reuse persistent identifiers to maximize utility and impact of life science data was published in PLoS Biology in June 2017. The authors, which includes experts from well-recognized data providers like Uniprot and EMBL-EBI, describe the lessons learnt when […]
This paper describes the pmx webserver, part of the BioExcel community. The paper was published in February 2017 in the Journal of Chemical Information and Modelling. Abstract With the increase of available computational power and improvements in simulation algorithms, alchemical molecular dynamics based free energy calculations have developed into routine […]