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.

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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.

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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.

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Christian Blau, Researcher, KTH

Christian Blau is a GROMACS developer with a focus on combining experimental data and simulation. Christian coordiantes in-depth support to BioExcel software.

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Emiliano Ippoliti, Research Associate, FZ Jülich

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

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Gerrit Groenhof, Professor, University of Jyväskylä

Gerrit Groenhof is the PI of the JYU partner in BioExcel-2 and coordinates the QM/MM efforts.

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Vaibhav Modi, PhD student, University of Jyväskylä

Vaibhav Modi works in Gerrit Groenhof’s group on the QM/MM use case focussed on fluorescent proteins.

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Dmitry Morozov, Senior Researcher, University of Jyväskylä

Dmitry Morozov works in Gerrit Groenhof’s group on the development of the QM/MM interfaces and supports the QM/MM use cases.

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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.

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

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

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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.

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Charlotte van Noort, PhD candidate, Utrecht University

Charlotte is working on adding new features to HADDOCK, expending its applicability range.
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Brian Jimenez Garcia, Postdoctoral fellow, Utrecht University

Brian is part of the HADDOCK software development team. With BioExcel 2, Brian is involved in a full refactoring of the code into a modular components.
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Rodrigo Vargas Honorato, Researcher, Utrecht University

Rodrigo is part of the HADDOCK software development team. With BioExcel 2, Rodrigo is involved in a full refactoring of the code into a modular components.
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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.

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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.

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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.

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Ania Niewielska, Lead software engineer, EMBL-EBI

Ania is leading the development of the Bioexcel portal.

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Felix Amaladoss, Full Stack Software Engineer, EMBL-EBI

Felix is working on the development of the Bioexcel portal.

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 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.

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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.

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Javier Conejero, Senior Researcher, BSC

Javier is a member of the workflows and distributed computing team at BSC. He is heading the development of PyCOMPSs and providing support for workflow developers.

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Ezequiel Mas del Molino, Senior Research Project Manager, BSC

With a PhD in Biomedicine, Ezequiel is in charge of the whole life cycle of the projects in the Life Science department.

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Arno Proeme, Project Manager, EPCC

Arno 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.

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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.

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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.

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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.

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Richard Norman, Managing Director, Norman Consulting

Richard is a consultant with expertise in project management, innovation, drug discovery and structural biology. His focus is on understanding the needs of industrial and academic users and stakeholders of BioExcel, and ensuring continued operation of the BioExcel CoE beyond the current funding period. He is a member of the Executive Board and the Project Management Board of BioExcel.

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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.

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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.

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Michelle Mendonca, Scientific Project Officer, EMBL-EBI

Michelle 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.

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Eva Alloza, Training and Support Officer, BSC

Eva is involved in BioExcel dissemination and training activities at BSC.

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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.

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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.

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Sarah Butcher, Software development and operations team leader, EMBL-EBI

Sarah is the PI of the EMBL-EBI partner in BioExcel and members of her team are working on the Bioexcel portal. She is also a member of the Project management board.

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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

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 Mark Parsons, Director, EPCC

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

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 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.

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