Beyond the Lab Bench: How the EUCO 2019 Conference United Molecules and Minds
Exploring the impact of the 12th European Conference on Computational and Theoretical Chemistry held in Perugia, Italy
September 1-5, 2019 Perugia, Italy
Introduction: Where Bytes Meet Atoms
Imagine being able to predict how a new drug will interact with a virus without ever stepping into a wet lab, or designing a revolutionary material atom-by-atom on a computer screen before it's ever synthesized. This is the power of computational and theoretical chemistry—a field where mathematics, physics, and computer science converge to unravel the mysteries of molecular behavior.
In September 2019, the historic city of Perugia, Italy, became the epicenter of this dynamic discipline, hosting the 12th European Conference on Computational and Theoretical Chemistry (EUCO 2019). This event wasn't just another academic gathering; it was a vibrant showcase of how digital simulations are revolutionizing our understanding of everything from biological processes to renewable energy materials.
Molecular Modeling
Advanced simulations of molecular structures and interactions
Computational Power
Leveraging high-performance computing for chemical research
The EUCO 2019 Conference: A Snapshot of Scientific Collaboration
A Gathering of Minds in an Ancient City
Nestled in the heart of Umbria, Perugia—a city renowned for its medieval architecture and rich history—provided a striking contrast to the forward-looking scientific discussions that took place during EUCO 2019. From September 1-5, 2019, researchers from across the globe converged at the Hotel GIO, strategically located near Perugia's railway station and mini-metro system, offering convenient access to the town center and university campus 1 .
Conference Structure: Diversity in Scientific Discourse
EUCO 2019 was meticulously designed to foster comprehensive scientific dialogue through multiple formats:
| Session Type | Duration | Number of Sessions | Presentation Formats |
|---|---|---|---|
| Regular Sessions | 40-60 minutes | 10 | Keynote lectures (40'), contributed oral presentations (20'), research telegrams (10') |
| Poster Sessions | 60 minutes | 3 | Visual presentations with author interactions |
| Parallel Sessions | Varying | 5 | 10' oral presentations by TCCM students |
| Training Events | Half-day | 1 | Hands-on workshop on e-tests and learning objects |
| Special Workshop | 2 days | 1 | Open Molecular Science Cloud project |
The conference featured an impressive lineup of keynote speakers who were leaders in their respective specialties, including Gabriele Cruciani, Stefano Evangelisti, and Jean-Philip Piquemal, among others 1 . Their presentations covered cutting-edge developments across the spectrum of computational chemistry.
Key Concepts and Theories: The Foundation of Computational Chemistry
The Computational Chemistry Landscape
Computational chemistry operates at the intersection of chemistry, physics, and computer science, using mathematical models and computer simulations to study molecular systems. At EUCO 2019, several key theoretical frameworks took center stage:
Quantum Chemistry Methods
These approaches solve the fundamental Schrödinger equation for molecular systems, enabling researchers to predict electronic structures, bonding behavior, and spectroscopic properties.
Molecular Dynamics Simulations
These simulations track the movement of atoms and molecules over time, providing insights into reaction mechanisms, protein folding, and material properties.
Machine Learning in Chemistry
A rapidly emerging field that uses algorithmic approaches to identify patterns in chemical data, predict properties, and even guide discovery of new compounds.
The conference particularly emphasized integrating these approaches to tackle complex chemical challenges that transcend traditional disciplinary boundaries.
Theoretical Frameworks
Spin States and Reactivity: A Theoretical Frontier
One prominent theoretical discussion at EUCO 2019 revolved around the challenge of accurately predicting spin states in transition metal complexes—a crucial factor determining their reactivity and catalytic properties.
"Spin states versus barriers in short-lived transition-metal species represents a significant challenge for computational methods." 4
Density functional theory (DFT), while powerful, often struggles with accurate spin state energetics, prompting development of new functionals and approaches.
In-Depth Look: The Open Molecular Science Cloud Workshop
Methodology: Building a Collaborative Future
A highlight of EUCO 2019 was the Open Molecular Science Cloud (OMSC) workshop, which actually comprised two connected events: a symposium and hands-on training in Perugia (September 2-5), followed by a project writing workshop in Rome (September 5-6) 5 .
The initiative brought together established researchers and early-career scientists from both Europe and the United States. The Molecular Software Science Institute (MolSSI)—a U.S.-based institute serving as a nexus for computational molecular scientists—sponsored American participants through a competitive application process 3 5 .
Experimental Approach: A Step-By-Step Collaboration
The OMSC workshop followed a structured approach to foster innovation:
Problem Identification
Identifying challenges in computational chemistry
Solution Brainstorming
Proposing innovative approaches
Proposal Development
Creating formal proposals
Network Building
Fostering international connections
Application requirements for the competitive MolSSi fellowship included registration confirmation for CTC EUCO 2019, a one-page abstract for a research idea using OMSC, a letter of recommendation from their adviser, and commitment to participate in both Perugia and Rome events 5 .
Results and Analysis: Seeds of a Digital Transformation
The immediate outcome of the OMSC workshop was the development of a framework proposal for creating cloud-based resources for computational chemists. But perhaps more significant were the longer-term impacts:
Interdisciplinary Connections
Bridging computational chemistry with computer science and IT
Early-Career Development
Providing invaluable experience for PhD students and young researchers
Open Science Advocacy
Reinforcing the movement toward open science practices
The OMSC initiative represented a significant step toward democratizing computational resources, potentially making advanced computational chemistry tools accessible to researchers regardless of their institutional affiliations or geographic locations.
The Scientist's Toolkit: Essential Resources in Computational Chemistry
Computational chemists rely on a diverse array of software tools, theoretical frameworks, and hardware resources. EUCO 2019 showcased many of these essential components of modern theoretical chemistry research.
| Tool Category | Specific Examples | Function | Relevance at EUCO 2019 |
|---|---|---|---|
| Quantum Chemistry Software | Gaussian, ORCA, NWChem | Electronic structure calculations | Foundation for many presented studies |
| Molecular Dynamics Packages | AMBER, GROMACS, NAMD | Simulating molecular motion | Applied to biological and materials systems |
| Visualization Tools | VMD, Chimera, Jmol | Representing molecular structures | Essential for interpreting and presenting results |
| Data Analysis Frameworks | Python, Jupyter Notebooks | Processing simulation results | Highlighted in workshops and presentations |
| High-Performance Computing | Cluster computing, cloud resources | Handling computationally intensive tasks | Focus of OMSC workshop |
| Specialized Functionals | SSB-D, other specialized DFT functionals | Improving accuracy for specific properties | Discussed in context of spin state challenges |
The conference particularly emphasized emerging tools and approaches, including cloud computing resources (the focus of the OMSC workshop) and machine learning algorithms increasingly being integrated into computational chemistry workflows.
Beyond the Lecture Hall: The Human Side of Scientific Conferences
While the scientific content formed the core of EUCO 2019, the conference also recognized the importance of networking, mentorship, and cultural exchange. The schedule included a welcome party, conference dinner, and guided tours of Perugia's historic sites, including the Etruscan-Roman foundations of the Cathedral and the Galleria Nazionale dell'Umbria 1 .
"When I was not busy with the workshop, I visited the Vatican, explored Rome and Perugia, and enjoyed wonderful Italian cuisine—all while building my network!" 3
These informal interactions often prove as valuable as the formal sessions, fostering collaborations that transcend geographic and disciplinary boundaries. The conference also facilitated specific networking opportunities through events like the CTC Division General Assembly, where participants could discuss policies and future directions for the field 1 .
Networking
Building professional relationships across institutions
Cultural Exchange
Experiencing Italian history and culture
Social Events
Sharing meals and conversations in informal settings
Conclusion: The Lasting Impact of EUCO 2019
The EUCO 2019 conference in Perugia represented more than just another entry in the series of computational chemistry meetings. It showcased a field in transition—increasingly interdisciplinary, increasingly collaborative, and increasingly focused on making computational resources accessible to a broader scientific community.
The Open Molecular Science Cloud workshop particularly embodied this spirit, bringing together researchers from multiple countries and career stages to envision a more open and collaborative future for computational chemistry. As described by one participant, the "stimulating talks and conversations with scientists from Europe and the United States helped me find a new passion for open source software and scientific computing" 3 .
Five years later, as we look back on EUCO 2019, we can see its influence in the growing emphasis on open science practices, cloud-based computational resources, and international collaboration in computational chemistry. The conference demonstrated that the future of the field lies not just in developing more sophisticated algorithms or more powerful computers, but in creating collaborative ecosystems where researchers can share ideas, data, and tools across traditional boundaries.
As computational chemistry continues to evolve—incorporating new advances in machine learning, quantum computing, and data science—the inclusive and forward-looking spirit of EUCO 2019 remains more relevant than ever. The conference reminded participants that beyond the equations and simulations, science is ultimately a human endeavor, fueled by curiosity, collaboration, and the shared pursuit of understanding nature at its most fundamental level.