Computation based methods play a growing role in all stages of accelerated medicine pipelines responding to industry challenges of drug substance development. Abstract APC was created In 2011 by […]
The E-CAM HPC Centre of Excellence and a PRACE team in Wroclaw have teamed up to develop High Throughput Computing (HTC) based tools to enable the computational investigation of reaction […]
Abstract The transformation of a beautiful idea born via simulation into a commercial opportunity is recognised as a disruptive technology. At the heart of this ongoing story is advanced […]
Abstract In this conversation with Andreas Singraber, post-doc in E-CAM until last month, we will discover the ensemble of his work to expand the Neural Network Potential (NNP) Package […]
Our last Extended Software Development Workshop (ESDW) took place on the 18th-22nd January[1], and given its length (5 days) and it’s nature (theory and hands-on training sessions) it was […]
Abstract The transformation of a beautiful idea born via simulation into a commercial opportunity is described as it progresses from proof of concept towards a product. At the heart […]
Abstract In a newly successful PRACE-ICEI proposal, E-CAM, FocusCoE, HPC Carpentry and EESSI join forces to bring HPC resources to the classroom in a simple, secure and scalable way. […]
The E-CAM issue of Comics & Science has just been released on-line…and it’s just the beginning of the adventure! Identifying exciting and original tools to engage the general public […]
An article about E-CAM has just been released with the Autumn edition of the EU Research Magazine. The EU research magazine is Europe’s leader in research dissemination. The piece […]
Dr. David Lopez, Universidad de Córdoba, Spain Abstract The need to find easily renewable and environmentally friendly energy sources alternative to the traditional fossil fuels is nowadays a global quest. […]
Abstract Traditionally high-throughput computing (HTC) workloads are looked down upon in the HPC space, however the scientific use case for extreme-scale resources required by coordinated HTC workflows exists. For […]
A successful collaboration between the EU H2020 E-CAM and MaX Centres of Excellence, and the Swiss NCCR MARVEL Abstract In a recent paper[1], researchers from the Centres of Excellence […]
In 2019, Massimo Noro was invited by the CECAM Headquarters at EPFL (E-CAM coordinator) to give a lecture in the framework of the CECAM/MARVEL Mary Ann Mansigh Conversation Series, entitled […]
Donal MacKernan, University College Dublin & E-CAM An E-CAM transverse action is the development of a protein based sensor (pending patent filled in by UCD[1,2]) with applications in medical diagnostics, […]
from smooth coupling to a direct interface (abrupt) Dr. Christian Krekeler, Freie Universität Berlin Abstract GC-AdResS is a technique that speeds up computations without loss of accuracy for key system […]
Abstract In the margins of a recent multiscale simulation workshop a discussion began between a prominent pharmaceutical industry scientist, and E-CAM and EMMC regarding the unfolding Fourth Industrial Revolution […]
Dr. Jony Castagna, Science and Technology Facilities Council, United Kingdom Abstract Jony Castagna recounts his transition from industry scientist to research software developer at the STFC, his E-CAM rewrite of […]
The E-CAM Scoping Workshop “Building the bridge between theories and software: SME as a boost for technology transfer in industrial simulative pipelines”, organised in May 2018 at the Fondazione Istituto […]
Dr. Silvia Chiacchiera, Science and Technology Facilities Council, United Kingdom Abstract Water is a polar liquid and has a dielectric permittivity much higher than typical apolar liquids, such as light […]
With Prof. Tim Conrad (TC), Free University of Berlin, and Dr. Donal Mackernan (DM), University College Dublin. Abstract Until recently the idea that methods rooted in statistical physics could be […]
Dr. Momir Mališ, École Polytechnique Fédérale de Lausanne, Switzerland Abstract A quantum logic gate is one of the key components of the quantum computer, and designing an effective quantum […]
Dr. Hideki Kobayashi, Max-Planck-Institut für Polymerforschung, Germany Abstract The ability to accurately determine and predict properties of newly developed polymer materials is highly important to researchers and industry, but at […]
With Dr. Francesco Fracchia, Scuola Normale Superiore di Pisa Interviewer: Dr. Donal Mackernan, University College Dublin Abstract One quarter to one third of all proteins require metals to […]
Dr. Donal Mackernan, University College Dublin Abstract The power of advanced simulation combined with statistical theory , experimental know-how and high performance computing is used to design a protein […]
With Prof. Christoph Dellago (CD), University of Vienna, and Dr. Donal Mackernan (DM), University College Dublin. Abstract Recently there has been a dramatic increase in the use of […]
In the last few years, modelling of rare events has made tremendous progress and several computational methods have been put forward to study these events. Despite this effort, new […]
By Prof. David Ceperley, University of Illinois Urbana-Champaign The computer simulation of electrons, atoms, molecules, and their assemblies in soft and hard matter is foundational for many scientific disciplines and […]
By Prof. Mike Payne, University of Cambridge In many countries there is increasing demand for measurable socio-economic impact from academic research. Perhaps the UK is furthest down this path with […]
By Prof. Giovanni Ciccotti, University of Rome La Sapienza Numerical physics, i.e. numerical calculations serving the needs of traditional theoretical physics, exists at least since the times of Galileo, and […]
