Annual Report Jahresbericht

2020 Annual Report Jahresbericht Think beyond the limits! 1 From a view of the spike glycoprotein-heparin Nahaufnahme der Interaktion zwischen Heparin und interaction: In the PRACE research project “DyCoVin dem SARS-CoV-2 Spike-Glykoprotein: Im Rahmen des – Interactions and dynamics of SARS-CoV-2 PRACE Projekts “DyCoVin – Interactions and dynamics spike-heparin complex”, the Molecular and Cellular of SARS-CoV-2 spike-heparin complex” untersucht die Modeling group (MCM) led by Rebecca Wade Gruppe „Molecular and Cellular Modeling“ (MCM) unter perform molecular dynamics simulations to investi- der Leitung von Rebecca Wade mithilfe von Molekular- gate how heparin may hinder SARS-CoV-2 infection. dynamik-Simulationen Moleküle, die am Infektionspro- The researchers want to characterize the structure zess von SARS-CoV-2 beteiligt sind Die Wissenschaftle- and dynamics of putative binding patches for rinnen und Wissenschaftler befassen sich insbesondere heparin-like compounds on the spike glycoprotein mit der Bestimmung der Struktur und Dynamik mög- (cf. Chapter 2.8, pp. 58/59). licher Bindungsstellen für heparin-ähnliche Wirk- (Image: Giulia Paiardi). stoffe am Spike-Glykoprotein (siehe Kapitel 2.8, S. 58/59). (Bild: Giulia Paiardi). 2 1 HITS Annual Report 2020 – Inhalt | Table of Contents 1 Think beyond the limits! 4 6 Collaborations 92 2 Research 8–81 7 Publications 94 2.1 Astroinformatics (AIN) 8 2.2 Computational Carbon Chemistry (CCC) 14 8 Teaching 98 2.3 Computational Molecular Evolution (CME) 18 2.4 Computational Statistics (CST) 24 9 Miscellaneous 102 2.5 Data Mining and Uncertainty Quantification (DMQ) 32 9.1 Guest Speaker Activities 102 2.6 Groups and Geometry (GRG) 38 9.2 Presentations 104 2.7 Molecular Biomechanics (MBM) 46 9.3 Memberships 107 2.8 Molecular and Cellular Modeling (MCM) 52 9.4 Contributions to the Scientific Community 109 2.9 Natural Language Processing (NLP) 60 9.5 Awards 110 2.10 Physics of Stellar Objects (PSO) 66 2.11 Scientific Databases and Visualization (SDBV) 72 10 Boards and Management 112 2.12 Theory and Observations of Stars (TOS) 78 3 Centralized Services 82 3.1 Administrative Services 82 3.2 IT Infrastructure and Network 83 4 Communication and Outreach 84 5 Events 88 5.1 Conferences, Workshops & Courses 88 5.1.1 Emulator Day 88 5.1.2 EUStands4PM workshop “Using patient-derived data for in 88 silico modeling in personalized medicine” 5.1.3 ZOrA workshop 89 5.1.4 Workshop “FAIR Data Infrastructures for Biomedical Communities” 89 5.1.5 Astrophysics winter workshop 90 5.2 HITS Colloquia 90 5.3 HITS anniversary reception 91 2 3 project “DeepCurate” (see Chapters 2.9 and 2.11). The scientific idea also 1 Think beyond the limits! came from the HITS Lab initiative. Two additional HITS Lab projects began in 2020. The first project, "Emulation in Simulation", is a collaboration between Frauke Gräter (MBM), Fritz Röpke (PSO), and Tilmann Gneiting (CST) with the aim of estimating partial results via the clever use of machine-learning techniques – so-called emulators – and thereby of reducing computational effort (see Chapters 2.4 and well as for Fabian Schneider, a The HITS Lab is an internal funding 5.1.1). The second project, “Geometry visiting scientist at proposal writing program for projects in which at least and Representation Learning,” is a time who is using the funds from his two groups from different disciplines collaborative effort between Anna ERC Starting Grant to establish his at HITS come together to work on a Wienhard (GRG), Michael Strube own junior group at HITS, “Stellar shared topic. The participating (NLP), and their groups that investi- Evolution Theory” (SET), which began groups have the opportunity to hire gates the use of non-Euclidean in January 2021. researchers as part of the HITS lab geometries within natural language who – in turn – are jointly supervised processing (NLP, see Chapter 2.6). We were thrilled to see independent by the respective group leaders. reviewers recognize the achievements Despite the pandemic and contact of HITS researchers in their respec- The first project to emerge from the restrictions of all kinds, there is much PD Dr. Wolfgang Müller Dr. Gesa Schönberger tive fields, and we continue to work initial considerations of the HITS Lab to report from HITS for 2020, and the (Scientific Director / Institutssprecher) (Managing Director / Geschäftsführerin) on the further development of HITS. was launched toward the end of 2019, next few years promise to continue An essential characteristic of the when Frauke Gräter (MBM) and to be fruitful. We expect to see Institute is its interdisciplinarity. From Michael Strube (NLP) together with projects and results that will take full In every Annual Report, the HITS From the very beginning, it was keep the HITS team spirit high. This the very moment of its founding, Vera Nünning (from the English advantage of the diversity of HITS management describes the major critical to pass on the ever-changing team spirit remained despite the three clusters of research emerged Department at Heidelberg University) and lead to the development new achievements of the preceding public information on the implemen- problems that most of us had and and have been continually strength- – working within the framework of a ideas. As you can also see, Scientific calendar year. At the beginning of tation and easing of restrictions – continue to have with the pandemic. ened: We have groups that develop project at the “Marsilius Kolleg” at Director Frauke Gräter, who assumed 2020, in line with previous years, we which was initially only available in The most important part of keeping and apply methods in the life sci- Heidelberg University – asked, “Does office at the beginning of 2021, will wrote a text about communication at German – internally and on a weekly spirits high, however, is played – as ences, groups that make astronomi- the quality of writing influence continue to be heavily involved – not the Institute and the role that its basis (and in English). As we have always – by the HITSters themselves cal observations and simulations, and scientific impact?” Around the same only in the management of HITS, but environment and the physical proximi- come to learn, the emails on the thanks to their interest, motivation, groups that work in a method-cen- time, Michael Strube (NLP), Wolfgang also in HITS Lab projects. We look ty of the workspaces play in fostering corona situation that were produced trust, and good will. HITS is a special tered, cross-disciplinary way. Müller (SDBV), and colleagues ob- forward to all that is to come. solidarity and joint research at HITS. and circulated by the HITS communi- place to work, even when working tained funding from the BMBF for the cations team (see Chapter 4) were from home. Within the individual fields, collabora- Just a few weeks later, however, also passed on to colleagues at other tion is relatively easy. Researchers came the first corona lockdown in institutes due to their thoroughness This positive attitude was also from the life sciences, for example, Germany, which posed a special and usefulness. reflected in our research: Some HITS share a common language. However, challenge to all of us as well as to groups participated in corona-related collaboration across disciplinary internal communications. We were Beginning in March, all events were research (see Chapters 2.3, 2.4, 2.8, boundaries is more challenging. able to deal with the new require- canceled and soon switched to digital and 2.11), while others took advan- While there is already ongoing ments very thoroughly and without formats, which were even better tage of the time to publish a consid- interdisciplinary work at HITS, we aim major setbacks because almost all attended than their pre-corona erable number of papers. In addition, to give the opportunity addressing scientists and non-academic staff non-digital counterparts. The online numerous third-party funding approv- this challenge more intensively. One were able to work well from home. At end-of-the-year celebration was also als were granted, including no less tool that can be used to help improve the same time, it was important to us a great success. We believe that our than three ERC grants: one each for collaboration is called the “HITS Lab.” to maintain the HITS spirit and diligent communication in years past HITS group leaders Frauke Gräter remain as transparent as possible. as well as during the crisis helped (MBM) and Saskia Hekker (TOS) as 4 5 1 Think beyond the limits! Saskia Hekker (TOS) sowie für den bisher als Gastwissenschaftler am HITS tätigen Fabian Schneider, der die Mittel aus seinem ERC Starting Grant dafür verwendet, am HITS ab 2021 seine eigene Juniorgruppe „Stellar Evolution Theory“ (SET) aufzubauen. Die Anerkennung unabhängiger Gutachter/-innen für die Leistungen der HITS-Forscher/-innen in ihren Spezialgebieten sehen wir mit großer Freude – und arbeiten zugleich weiter an der Fortentwicklung des HITS. Ein wesentliches Merkmal des Instituts ist seine Interdisziplinarität. Schon Gegen Ende des Jahres 2019 lief das Wienhard (GRG) und Michael Strube bei der Gründung waren drei Richtun- erste Projekt an, das aus den ersten (NLP) mit ihren Gruppen an nicht- gen erkennbar: Wir haben Gruppen, Überlegungen zum Thema HITS Lab euklidischen Geometrien für Lernauf- die Methoden in den Lebenswissen- entstanden war: „Does the quality of gaben in der natürlichsprachlichen schaften entwickeln und anwenden. writing influence scientific impact?“ Datenverarbeitung (siehe Kapitel 2.6). Wir haben Gruppen, die Astronomie fragten Frauke Gräter (MBM) und beobachtend und simulierend betrei- Michael Strube (NLP) gemeinsam mit Trotz Pandemie und Kontaktein- ben, und wir haben Gruppen, die Vera Nünning (Anglistisches Seminar schränkungen jeglicher Couleur gibt methodenzentriert, gebietsübergrei- der Universität Heidelberg) im Rah- es aus dem HITS für 2020 viel zu In jedem Jahresbericht berichtet die HITS-Spirit zu wahren und möglichst Jahren davor, ebenso wie die Kom- fend arbeiten.

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