Members of Molecular Biophysics Stockholm joined family and friends in celebrating Annie Westerlund‘s successful defense of her PhD thesis in Biophysics, Deciphering conformational ensembles and communication pathways in biomolecules, 18 December 2020 at the KTH Royal Institute of Technology, Stockholm, Sweden. Professor Kresten Lindorff-Larsen (University of Copenhagen, Denmark) served as opponent via videoconference. Associate Professor Lucie Delemotte (KTH) led a toast to her advisee of four years, while Delemotte group members awarded an equally merited honorary diploma from the Hogwarts School of Witchcraft and Wizardry to their Network Witch.
Since its initiation by the Royal Swedish Academy of Sciences in 2011, the Young Academy has provided an independent, interdisciplinary platform for the most prominent younger researchers in Sweden. Its ~35 members meet regularly across institutional and disciplinary borders during their 5-year terms to discuss research, science policy, and related topics.
Read more here (press release, Swedish).
As we return to the (semi-) normal academic year, Molecular Biophysics Stockholm also celebrated PhD student Yuxuan Zhuang‘s successful completion of a competitive summer internship contributing to MDAnalysis, a freely available, open-source object-oriented Python library to analyze trajectories from molecular dynamics simulations.
Zhuang’s internship was awarded through the Google Summer of Code, focused on bringing more student developers into open source software development. Just past its 15th year, the global program has produced over 38 million lines of code for 715 open source organizations.
Read Zhuang’s final remarks on his summer project, Serialization of the MDAnalysis-Universe for Parallelism, here.
While many seminars in our science communities have been suspended this spring, EU-funded Centre of Excellence BioExcel has stepped up its promotion of educational webinars for computational biomolecular research.
In support of this effort, Molecular Biophysics Stockholm (MBS) members delivered two presentations in the spring series.
- Christian Blau introduced new tools for guiding simulations with cryo-electron microscopy data: Density guided simulations – combining cryo-EM data and molecular dynamics simulation, 28 April 2020
- Lucie Delemotte and Annie Westerlund presented tools for clustering of computational free-energy landscapes: Clustering free energy landscapes from molecular dynamics simulations, 12 May 2020
Conceived in 2016, BioExcel webinars cover broad topics related to the latest development of major software packages; their application to modeling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for novel users; and much more. Prior to this spring, MBS members also contributed regularly to the series on optimizing molecular dynamics simulations in GROMACS.
Webinar slides and video recordings are freely available from BioExcel; for updates and registration on upcoming events, subscribe to the community newsletter.
Three remarkable members of Molecular Biophysics Stockholm celebrated completion of their doctoral degrees this spring.
Though their presentations had to be revised to meet public-health recommendations, including video-casting to off-site opponents and committee members, all three delivered polished, informative defenses of their respective theses to enthusiastic remote audiences.
- Petter Johansson, Department of Applied Physics, KTH Royal Institute of Technology. Molecular processes in dynamic wetting, 16 April 2020. Opponent: Professor Guillaume Galliero, University of Pau and Pays de l’Adour, France.
- Björn O Forsberg, Department of Biochemistry & Biophysics, Stockholm University. Fast and reliable alignment and classification of biological macromolecules in electron microscopy images, 24 April 2020. Opponent: Professor Sriram Subramanian, University of British Columbia, Canada.
- Ali Narangifard, Department of Medicine, Karolinska Institute. Molecular structure of the human skin’s barrier: elucidation, formation and utilization, 5 May 2020. Opponent: Professor Johan Engblom, Malmö University, Sweden.
We regret missing out on traditional festivities in honor of these fine colleagues, and hope to properly celebrate with them soon.
Like so many of our colleagues worldwide, Molecular Biophysics Stockholm (MBS) has been engaged in various efforts to navigate and combat the novel coronavirus. Although the group’s past research rarely intersected with virology or clinical work, and none of us are are experts in the field, we hope to help where we can.
Among others, members of the Membrane-Protein Modeling and GROMACS Development teams have joined the Folding@home consortium to apply the power of distributed computing to understanding SARS-CoV-2 membrane proteins. Listen to Professor Erik Lindahl speak about this work on Sveriges Radio (Swedish), read about it on Videnskab.dk (Danish)—or contribute your own compute time to active projects managed by Associate Professor Lucie Delemotte!
Members of the GROMACS team and BioExcel Centre also contribute to Exscalate4CoV, a consortium awarded €3 million by the European Commission for research on COVID-19 vaccines, treatment, and diagnostics. Key tasks at MBS include deployment of molecular-dynamics code and free-energy calculations for coronavirus protein simulations and drug-candidate scoring. For an overview of relevant targets, data repositories, and community collaborations, watch Lindahl’s presentation to the Centre Européen de Calcul Atomique et Moléculaire (English, 4:13–36:04).
On the clinical side, members of the Ligand-Gated Ion Channels (LGICs) team have worked with fellow chemists at Stockholm University to alleviate urgent needs for medical supplies, helping coordinate donations of masks, gloves, and other personal protective equipment from SciLifeLab to local hospitals. With reagents contributed by academic groups, the Museum of Natural History, and companies including GE Health, Petrolia, Runa and Absolut Vodka, we also assisted in the department’s production and distribution of over 20,000 liters of hand sanitizer to medical and care facilities. Read more in recent coverage by the university (English) and national (Swedish) media.
MBS is also involved in an accelerated grant by the KAW Foundation to iLACO-Sweden, a multi-institution project led by Professor Vicent Pelechano (Karolinska Institute) to develop a rapid, low-cost color-based test for COVID-19 infection. The method was recently covered on Sveriges Television, including an interview with LGICs team-lead Reba Howard (Swedish, some English audio).
We are deeply grateful for the dedication and compassion of all MBS members, who continue to find creative paths to productivity even at a distance. Many have managed unprecedented disruptions to academic, research, and development work, including DIS students Jojo Scott and Phaedra Robinson, whose time abroad was truncated months early by US travel restrictions. We so look forward to collaborating again at higher density on the other side of this pandemic.
Members of Molecular Biophysics Stockholm celebrated Berk Hess‘ promotion to full Professor in Applied Physics at KTH Royal Institute of Technology, 15 November 2019, conferred by President Sigbritt Karlsson at Konserthuset in Stockholm, Sweden. With funding recently awarded by Vetenskapsrådet to the INTERFACE project, Hess’ team stands poised grow in size and contribution; check back soon for new openings!
Twenty-three members of Molecular Biophysics Stockholm gathered for our fall off-site retreat, 24–25 October 2019 at historic Vår Gård in Saltsjöbaden, Sweden, workshopping topics related to individual core competencies, academic and industry CVs, group networking, and team communication. Thanks to co-organizers Annie, Joe, Lucie, Reba, and Urška, and to Vår Gård for a beautiful autumn getaway!
Four current and former members of Molecular Biophysics Stockholm, along with multiple collaborators, presented their research at the 2019 Jacques Monod Conference Canaux ioniques activés par les ligands: de la structure atomique à la transmission synaptique (Ligand-gated ion channels from atomic structure to synaptic transmission) 24–29 May 2019 in Roscoff, France. Among others, Reba Howard gave an invited talk on Biochemical and simulation studies of allosteric mechanisms in a model Cys-loop receptor.
Molecular Biophysics Stockholm again hosted two US undergraduates through the DIS-Study Abroad in Scandinavia Stockholm program in Spring 2019. Under the supervision of Reba Howard and Urška Rovšnik, Sarah Komon (Wheaton College) and Nicole Sanford (St Olaf College) worked ≥20 hours per week on independent projects in the Ligand-Gated Ion Channels team throughout the term, including data collection at both the Science for Life Laboratory and Umeå University. Each presented a research poster at the DIS End-of-Semester Symposium, 7 May 2019 at Stockholm’s Kungliga Musikhögskolan. For an interview with Komon and Sanford regarding their experiences, visit the DIS blog Discover Study Abroad.
Thirty members of Molecular Biophysics Stockholm, representing thirteen countries and a range of research areas, gathered for a spring mini-retreat on 8 April 2019 at the Science for Life Laboratory in Solna, Sweden. Gabriella Fägerlind of Uppsala’s Implement Diversity AB led a workshop on inclusivity and psychological safety in the academic workplace, followed by small- and large-group exercises around goal-setting and group resource development, and an evening pizza party.
Marie, Cathrine and Erik represented the Molecular Biophysics group at the Berzelius days at Stockholm University January 25-26th 2019. High-school students were introduced to interesting aspects of biophysics and had the opportunity to explore a structure involved in the formation of the skin barrier using Oculus Rift. Hopefully this has sparked the interest of future research talents.
Eight members of Molecular Biophysics Stockholm helped host an international workshop on Sharing Data from Molecular Simulations, 25–27 November on Lidingö in the Stockholm archipelago. Researchers from 13 institutions in 8 countries sought to explore and improve the dissemination of data and code related to molecular simulations and related methods in computational biology/chemistry. Major topics included:
- Standardization of file formats
- Tools for trajectory sharing
- Streamlining molecular simulations data
- Reproducibility of molecular simulations
Lucie Delemotte and Reba Howard co-organized the workshop with Matthieu Chavent (IPBS), Daniel Smith (MolSSI), and Mikael Trellet (Utrecht), with sponsorship from Rossen Apostolov at BioExcel. Among the participants were session chair Mark Abraham and invited speaker Erik Lindahl.
Although this exploratory workshop was limited in scale, organizers sought to maximize transparency by live-tweeting the proceedings (#SDMS18) and making videos of all talks and roundtable discussions, as well as original presentation slides, available for download via BioExcel.
A follow-up event, organized by MolSSI, is planned for 2019 in the USA.
Molecular Biophysics Stockholm was the first external research site to host US undergraduates through the recently launched DIS-Study Abroad in Scandinavia Stockholm program in Fall 2018. Under the supervision of Reba Howard, Isabel Anaya (Northwestern University) and Jaewon Kang (Vassar College) worked ≥20 hours per week on independent research projects in the Ligand-Gated Ion Channels team throughout the term. Both presented posters on their work at the DIS End-of-Semester Symposium, 11 December 2018 at Stockholm’s Kungliga Musikhögskolan.
Five members of Molecular Biophysics Stockholm presented their research and discussed prospective collaborations at the 2nd Stockholm-Tokyo University Partnership Workshop, held this year in Japan, 28–30 October 2018. Among others, Erik Lindahl co-chaired a plenary session on Biological Mechanisms Regulating Healthy and Maladaptive Aging, and co-coordinated a satellite workshop on New Technologies: Multiscale Computation. Following the workshop, group members were generously hosted by their University of Tokyo colleagues in multiscale simulations and electron microscopy for a traditional meal in the Hongō district.
Members of Molecular Biophysics Stockholm celebrated Lucie Delemotte’s Swedish-language Docent Lecture in Applied Physics at KTH Royal Institute of Technology, Structural dynamics of voltage-gated ion channels and implications for health and disease, 24 October 2018 at AlbaNova Universitetscentrum in Stockholm, Sweden. With new funding recently awarded by Vetenskapsrådet, the Delemotte team stands poised grow in size and contribution. Check back soon for new openings!
The 2018 workshop, 17–19 October in Göttingen, set out to provide opportunities for GROMACS developers and power-users to use or implement their own enhanced simulation protocols, involving for example fast multipole methods, constant pH, or experimental constraints from microscopy/spectroscopy. Key questions included:
- How can a highly optimized, parallel simulation code provide a general infrastructure that allows incorporation of new methods in a straightforward way?
- Can it do so without sacrificing (parallel) performance?
- Can the software be made less monolithic and blackbox-like, but more modular and extensible?
- Can providing an own method become less of a challenge for the average scientist who is not at the same time a GROMACS coding expert?
Members of Molecular Biophysics Stockholm celebrated Annie Westerlund’s successful defense of her Licentiate thesis in Biophysics from KTH Royal Institute of Technology, Computational Study of Calmodulin’s Ca2+-dependent Conformational Ensembles, 3 October 2018 at the Science for Life Laboratory in Solna, Sweden. Professor Björn Wallner (Linköping University) served as opponent, and Professors Lucie Delemotte (KTH) and Erik Lindahl (KTH & Stockholm University) led a toast to their advisee of two years.
Members of Molecular Biophysics Stockholm joined family and friends in celebrating Stephanie Heusser’s successful defense of her PhD thesis in Biochemistry & Biophysics from Stockholm University, Allosteric Modulation of Pentameric Ligand-Gated Ion Channels by General Anesthetics, 4 May 2018 in Magnélisalen, Stockholm University. Professor Pierre-Jean Corringer (Pasteur Institute, Paris, France) served as opponent, and Professor Erik Lindahl (Stockholm University, KTH Royal Institute of Technology) led a toast to his advisee of four years.
Eleven members of Molecular Biophysics Stockholm traveled to San Francisco, CA to present their research at the 62nd Annual Meeting of the Biophysical Society. Among others, Lucie Delemotte was an invited speaker in the Membrane Biophysics Subgroup, describing her work On the selective promiscuity of calmodulin. Prior to the meeting, group members also found time for a quick hike through glorious Muir Woods National Monument.