Call for SME Proposals for Projects Accessing VI-SEEM Resources and Services

VI-SEEM is a three-year project that aims at creating a unique Virtual Research Environment (VRE) in Southeast Europe and the Eastern Mediterranean (SEEM), in order to facilitate regional interdisciplinary collaboration, with special focus on the scientific communities of Life Sciences, Climatology and Digital Cultural Heritage. VI-SEEM builds on the success of its predecessor e-Infrastructure projects […]

Webinar: High-Confidence Protein−Ligand Complex Modeling by NMR Guided Docking Enables Early Hit Optimization (2018-05-10)

BioExcel’s webinar series continue with a presentation by Andrew Proudfoot, Novartis Register Abstract Structure-based drug design is routinely used in modern day drug discovery. However, the success of this process is very much dependent upon the ability to generate protein-ligand co-structures. While NMR and EM can be used to obtain these structures, such techniques can […]

Webinar: Finding a trade-off between speed and accuracy in protein-ligand binding description (2018-04-26)

BioExcel’s webinar series continue with a presentation from Walter Rocchia of BiKi Technologies Register Abstract The continuous quest for better and more efficient tools for CADD, calls for methods that are able to provide predictive results in limited time and computational resources. In this context, I will present a few Molecular Dynamics based approaches that […]

Webinar: Perspective on the Martini Force Field (2018-04-18)

BioExcel’s webinar series continue with a presentation by S.J. Marrink, Univ. of Groningen, The Netherlands Register Abstract Molecular dynamics simulations is a widely used computational tool to describe the collective motions of a system of interacting particles. Traditionally, every atom in the system is represented explicitly. Although such an all-atom approach provides high accuracy, it […]

GROMACS 2018.1 is available

The official release of GROMACS 2018.1 is available! This release fixes several issues found since 2018, and incorporates all the fixes found in the recent 2016.5 release. We encourage all users of the 2018 series to update to 2018.1. Please see the link to the release notes below for more details. You can find the […]

Webinar: MC_DNA: A web server for the detailed study of the structure and dynamics of DNA and chromatin fibers. (2018-04-11)

BioExcel’s webinar series continue with a presentation by Jürgen Walther, IRB Barcelona Register Abstract MC_DNA is a new web tool for the three-dimensional simulation of free DNA andmedium-sized chromatin fibers. The program implements a Monte Carlo algorithm based on amesoscopic model, using a tetramer-dependent base-pair step model fitted to reproduceparmbsc1 atomistic molecular dynamics (MD) simulations. […]

Webinar: GROMACS 2018 – overview of the new features and capabilities (2018-03-27)

BioExcel’s webinar series continue with a presentation by Mark Abraham, development manager of GROMACS Register Abstract Each new major release of GROMACS brings with it the latest in feature development, hardware support, performance enhancements, and usability improvements. In this webinar we will review and describe the major new changes, including support for PME on GPUs, […]

ISQBP President’s meeting & MuG-BioExcel Multi-resolution Nucleic Acids Simulations Workshop in Barcelona

BioExcel Centre of Excellence is involved in two co-located activities this June in Barcelona for scientists interested in Biomolecular Simulations and/or Quantum Biology and Pharmacology. The first activity is the International Society of Quantum Biology and Pharmacology (ISQBP) President’s meeting, and the second one is a multi-resolution nucleic acids simulation workshop jointly organized by Multiscale Complex Genomics (MuG) […]

Collaborative partnership with MuG VRE

BioExcel established a collaborative partnership with Multiscale Complex Genomics Virtual Research Environment (MuG VRE) to bridge the gap and facilitate the adoption of biomolecular modelling and simulation techniques by the genomics research communities. MuG VRE supports the expanding 3D/4D genomics community by developing tools to integrate the navigation in genomics data from sequence to 3D/4D […]

Try looking in the monthly archives. March 2018