New Release: GROMACS 2016-beta2
The second beta release of GROMACS 2016 is available! We are making this available to you to get an early taste of how GROMACS 2016 will look and work, and most importantly to get feedback from you about how well things work. While we try our hardest to keep the quality of GROMACS as high as possible, we’re only human and can get […]
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Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan
Abstract The prediction of mutation-induced free-energy changes in protein thermostability or protein–protein binding is of particular interest in the fields of protein design, biotechnology, and bioengineering. Herein, we achieve remarkable accuracy in a scan of 762 mutations estimating changes in protein thermostability based on the first principles of statistical mechanics. The remaining error in the […]
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Webinar: Mutation free energy calculations with pmx
Discuss this webinar View slides on SlideShare Join Interest Group Join us on Friday 10th June for the fourth webinar in BioExcel’s webinar series on computational methods and applications for biomolecular research. The series cover broad topics related to the latest development of major software packages; their application to modelling and simulation; best practices for performance tuning and […]
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Webinar: Atomistic Molecular Dynamics Setup with MDWeb
Discuss this webinar View slides on SlideShare Join Interest Group This is the third webinar in BioExcel’s webinar series on computational methods and applications for biomolecular research. The series cover broad topics related to the latest development of major software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel […]
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New Release: COMPSs 1.4
BioExcel is pleased to announce the release of Version 1.4 of COMPSs, one of the major workflows used within the centre. COMPSs is a product of BioExcel project partner BSC, the Barcelona Supercomputing Centre. This release updates COMPSs with the following main features: New features: * Runtime: – Added support for Docker – Added support for […]
Read MoreWebinar: Performance Tuning and Optimization of GROMACS
Discuss this webinar View slides on SlideShare Join Interest Group This is the second webinar in the new educational series on computational methods and applications for biomolecular research. The series cover broad topics related to the latest development of major software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage […]
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