We’re a big group here at BioExcel! Below you can see a list of people working on the project, and a little about their specialist areas. To get in contact with one of us, just send us an email!


Software Scalability & Usability



Mark Abraham, GROMACS Development Manager

Mark is the leader of BioExcel’s scalability efforts. He coordinates and manages many aspects of GROMACS development, ranging from improving the code quality within the library, testing quality, simulation performance, and user interface.

Email Mark   ORCID


Alexandre Bonvin, Professor of Computational Structural Biology, Utrecht University

Alexandre is the PI of the Utrecht partner in BioExcel and developer of the HADDOCK software. He is also a member of the Project management board.

Email Alexandre   ORCID


Berk Hess, Associate Professor, KTH

Berk is one of the main developers of the GROMACS molecular simulation package. In BioExcel I work on efficiency and scalability of GROMACS. He is also a member of the PMB.

Email Berk   ORCID

Emiliano Ippoliti, Research Associate, FZ Jülich

Emiliano is involved in the development of the new QM/MM interface for the CPMD code.

Email Emiliano   ORCID


Adrien S. J. Melquiond, Postdoctoral Researcher, Utrecht University

Adrien is building up a community around the topic of integrative modelling and creating workflows between HADDOCK and GROMACS. He is the leader of of an interest group about integrative modelling.

Email Adrien   ORCID


Markus Rampp, Head of HPC Applications Group,  Max Planck Institute

Markus is working on benchmarking and platform-specific optimization of Molecular Dynamics applications.

Email Markus


Mikael Trellet, HADDOCK core developer, Utrecht University

Mikael is a Postdoctoral researcher coordinating HADDOCK development for new features and new workflows together with BioExcel’s other flagship software. He’s also directly involved in the Integrative Modelling IG management.

Email Mikael  ORCID

Attilio Vargiu, Research Associate, Utrecht University

Attilio is working on the development of an enhanced-sampling based method to improve the predictive power of molecular docking by small ligands into protein binding sites. The protocol is now being tested using GROMACS to perform metadynamics simulations and HADDOCK software for docking.
Email Attilio   ORCID

Portable Environments for Computing and Data Resources


Adam Hospital, Research Software Engineer, IRB Barcelona

Adam is leading the Portable Environments efforts. He is interested in structural bioinformatics, and using High Performance and High Throughput Computing (HPC, HTC) to help on these tasks.

Email Adam   ORCID


Pau Andrio, Research Software Engineer, BSC

Pau is a Research Software Engineer in the Life Sciences department at the Barcelona Supercomputing Center. Currently he is developing molecular dynamics simulation workflows within the BioExcel project.

Email Pau


Rosa M. Badia, Team Manager, BSC

Rosa is the leader of the PyCOMPSs/COMPSs programming environment. Within BioExcel we help scientists to develop their workflows in PyCOMPSs/COMPSs and give support to the project infrastructure.

Email Rosa   ORCID


Jose A. Dianes, Senior Software Engineer, EMBL-EBI

Jose is working in the Cloud Portal to deploy BioExcel tools into the cloud.

Email Jose   ORCID


 Josep Ll. Gelpí, Team Leader in Life Sciences, BSC

Josep is co-responsible for BSC’s participation in several tasks relating to optimising workflows. He is also a member of the BioExcel PMB.

Email Josep   ORCID


Daniele Lezzi, Senior Researcher, BSC

Daniele is a member of the workflows and distributed computing team at BSC. He is working on optimising applications using the COMPSs framework to deploy the workflows on the computational infrastructure.

Email Daniele   ORCID


Darren White, Applications Developer, EPCC

Darren is investigating how to best develop current genomic workflows in preparation for the rapid increase in data expected over the coming few years.

Email Darren

Consultancy & User Groups


Adam Carter, Project Manager, EPCC

Adam is the leader of the Consultancy and User Groups Effort in BioExcel. He is focusing on building active communities in each of the core user groups.

Email Adam   ORCID


Bert de Groot, Group Leader, Max Planck Institute

Bert is a free energy calculation expert and pmx developer. His aim within Bioexcel is to extend the scope of free energy calculations and to make them available to non-experts in the life sciences.

Email Bert


Ian Harrow, Principal Consultant, Ian Harrow Consulting

Ian is a consultant providing project management, expert bioinformatics and text mining services to industry in the Life Sciences. Expert participation in pre-competitive research collaborations such as Pistoia Alliance projects.

Email Ian   ORCID


Stian Soiland-Reyes, Technical Architect, The University of Manchester

Stian focus on workflows, reproducibility, containerisation and community building; he is one of the developers of the workflow system Apache Taverna and collaborate with the Common Workflow Language project and the pharmacological data warehouse Open PHACTS. He is a member of the BioExcel Project Management Board.

Email Stian   ORCID

Dissemination and Training



Vera Matser, Training Liaison Officer, EMBL-EBI

Vera is the leader of the dissemination and training tasks in BioExcel.  She is a Training Liaison Officer at EMBL-EBI and coordinates the development of the BioExcel Training Programme.

Email Vera   ORCID


Cath Brooksbank, Head of Training, EMBL-EBI

Cath is Head of the EMBL-EBI Training Programme, coordinating a wide-ranging portfolio of training and scientific outreach activities reaching tens of thousands of individuals each year. She contributes to a number of pan-European projects including RItrain, CORBEL, ENLIGHT_TEN, and BioExcel.

Email Cath   ORCID


Mirren White, Dissemination Officer, EPCC

Mirren is working on building awareness of BioExcel through a variety of channels such as online and print media. She makes sure that project information is presented in a clear and helpful manner.

Email Mirren

Arno Proeme, Applications Consultant, EPCC

Arno designs and delivers training in High-Performance Computing for life scientists. He is keen to facilitate bridging the gap between computational needs and high-performance software/hardware, and to align these so as to enable the community to best make use of computational resources and significantly accelerate research and discovery.

Email Arno

Governance and Sustainability


Holger Noack, CEO, Forward Technologies

CEO and founder of Forward Technologies AB, a company supporting early stage commercialisation processes of novel technologies that originate from academic research, based in Stockholm. In BioExcel he works on aspects that impact the long-term sustainability of the center of excellence such as definition and packaging of potential service offerings, revenue estimates, contact with potential users.

Email Holger



Rossen Apostolov, BioExcel Manager, KTH

Rossen is a researcher at PDC Center for High Performance Computing at KTH Royal Institute of Technology and is leading the operational activities in the center as BioExcel Manager.

Email Rossen   ORCID


Erwin Laure, BioExcel Coordinator, KTH

Erwin is a Professor in High Performance Computing and Director of PDC – Center for High Performance Computing at KTH – Royal Institute of Technology. He is the coordinator of the BioExcel CoE.

Email Erwin   ORCID

Erik Lindahl, BioExcel lead scientist, Stockholm University & KTH

Erik Lindahl is professor of Biophysics at the Science for Life Laboratory in Stockholm. In addition to leading the development of GROMACS, Lindahl co-directs the Swedish e-Science Research Center, he serves as chair of the PRACE Scientific Steering Committee, and he is the lead scientist of the BioExcel Center of Excellence

Email Erik


 Mark Parsons, Director, EPCC

Mark is the leader of EPCC’s effort in BioExcel and a member of the Project Management Board.

Email Mark

Carole Goble. Photo by Rob Whitrow, reproduced under a CC-BY-SA license with permission from Rob Whitrow

 Carole Goble, Professor, The University of Manchester

Carole is the leader of the eScience lab in the School of Computer Science at The University of Manchester. She leads Manchester’s effort in BioExcel, ELIXIR-UK, The Software Sustainability Institute UK, Infrastructure for Systems Biology Europe (ISBE), and is a Council representative for BBSRC.

Email Carole   ORCID