Susan Gregurick
@sgregurick.bsky.social
I’m the Associate Director for Data Science at the NIH. All views, posts, and retweets are my own.
www.nature.com/articles/s41... molecular dynamics simulation enables design of synthetic peptides that self-assemble into transmembrane barrel-stave pores (TBPs) that can modulate membrane permeability with high precision
Computational design of antimicrobial peptide nanopores - Nature Chemical Biology
A computational de novo design framework enables the design of α-helical peptides that assemble into transmembrane barrel-stave pores (TBPs). Here, TBPs are designed for antimicrobial activity, with b...
nature.com
journals.plos.org/ploscompbiol... 🧪 twelve tips for AI coding tools with rigor and code quality information and a nice implementation strategy. Also a good reference resource.
Twelve quick tips for AI-assisted coding in science
While AI coding tools have demonstrated potential to accelerate software development, their use in scientific computing raises critical questions about code quality and scientific validity. In this pa...
journals.plos.org
Atlas of lysosomal aging reveals a metabolite signature shared with lysosomal storage disorders | Science www.science.org/doi/10.1126/... 🧪. Nice study of metabolomic profiling of lysosomal aging across tissues and species
Atlas of lysosomal aging reveals a metabolite signature shared with lysosomal storage disorders
Lysosomal dysfunction is a well-recognized feature of aging. Here, we used a suite of tools for rapid lysosomal isolation to construct a multitissue atlas of the metabolite changes lysosomes undergo d...
science.org
On the ancestry and evolution of the extinct dire wolf: Cell Genomics www.cell.com/cell-genomic.... 🧪 a fun phylogenetic read
On the ancestry and evolution of the extinct dire wolf
Gedman, Morril-Pirovich, et al. reconstruct the most complete and high-coverage dire wolf genome to date from ancient DNA using iterative and pangenome approaches. The authors find evidence supporting...
cell.com
www.sciencedirect.com/science/arti... 🧪 Good review that raises key gaps in key gaps including limited integration of temporal resolution, lack of multiscale intracellular regulation, and the need for validation
sciencedirect.com
www.ahajournals.org/doi/10.1161/... 🧪 bring on the coffee.
Caffeine and Cardiovascular Disease: A Scientific Statement From the American Heart Association | Circulation
Caffeine is one of the most commonly consumed drugs in the world. It is found in various naturally occurring substances and can be ingested in a synthetically derived pure form. The majority of human ...
ahajournals.org
Learn more about how NIH is enabling the creation of metadata and schema for repositories, including the Generalists Repositories in GREI: blog.datadryad.org/2026/07/15/d...
Dryad and CEDAR: Supporting more research communities with generalist infrastructure | Dryad news
The CEDAR Embeddable Editor overlays broadly-accepted discipline-specific metadata templates on top of Dryad’s default FAIR metadata schema, maintained by DataCite.
blog.datadryad.org
NutriRAG: unleashing the power of large language models for food identification and classification through retrieval methods academic.oup.com/jamia/articl... 🧪supported by my office.
NutriRAG: unleashing the power of large language models for food identification and classification through retrieval methods
AbstractObjectives. This study explores the use of advanced natural language processing (NLP) techniques to enhance food classification and dietary analysi
academic.oup.com
www.nature.com/articles/s43... 🧪. Researchers illustrate spatial extent of tauopathy through tau positron emission tomography changes can track disease progression.
Spatiotemporal dynamics of tau extent and load increase in Alzheimer’s disease across four longitudinal cohorts - Nature Aging
Macedo et al. report the longitudinal spatiotemporal dynamics of tau from positron emission tomography. They find distinct dynamics in tau extent and load across Alzheimer’s disease stages, highlighti...
nature.com
www.nature.com/articles/s41...
Next-generation kidney tissue analysis — spatial omics and digital pathology - Nature Reviews Nephrology
In this Review, the authors discuss the advantages, limitations and applications of spatial omics technologies in kidney research. They also discuss novel imaging methods that may extend 2D spatial an...
nature.com
www.nature.com/articles/s41... 🧪 just out
Integrated unidirectional traveling-wave phonon waveguide parametric amplifier - Nature Communications
Phononic integrated circuits enable scalable control of acoustic waves but lack efficient traveling-wave amplifiers. Here, authors demonstrate a GaN-on-sapphire Brillouin-based unidirectional travelin...
nature.com
#ISMB2026 AI research objects and recognition in the NIH session
#ISMB2026 mark mussen discusses CEDAR now in the NIH session
#ISMB3026 bhavesh Patel on making clinical datasets AI ready.
#ISMB2026 fair knowledge graphs on demand at the NIH session
ISMB2026 cabinet room AnVIL presentation happening now. Federated cloud infrastructure
#ISMB2026 nIAID discovery portal in cabinet room now.
#ISMB2026 NIH session will start soon. Lower level Cabinet room Come hear from NIH staff and researchers on data and AI and infrastructure
CASP17, the 17th Critical Assessment of Structure Prediction conference, will take place in person in Rome, Italy, December 1–5, 2026. Registration is open now. What is the state-of-the-art in predicting protein and RNA structures, immune complexes, and ligands? events.humanitix.com/casp17 🧪 #AI
CASP17
CASP17 - Critical Assessment of Structure Prediction 3D Structure of Proteins, RNA, and Complexes, Immune Complexes, Ligand Binding, Conformational Ensembles
events.humanitix.com
Quantum Computing Calculations of Protein–Ligand Binding Energies Using Decomposition Methods on Simulated and Real Quantum Hardware | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/... 🧪 quantum algorithms can enhance the binding energy correlation value.
Quantum Computing Calculations of Protein–Ligand Binding Energies Using Decomposition Methods on Simulated and Real Quantum Hardware
We analyzed the performance of quantum algorithms for studying protein–ligand systems, using both simulator and real hardware. To achieve this, we selected thrombin and 5 ligands as a test case and employed a decomposition strategy using density matrix embedded theory, dividing the ligand systems into three fragments each. First, the energy of one of the fragments was calculated using the Variational Quantum Eigensolver (VQE) using a state vector simulator, while the energy of the remaining fragments was calculated using Couple Cluster Singles and Doubles (CCSD), with the protein treated as point charges located at the respective atomic sites. Through these noiseless simulations, we evaluated the results under ideal conditions using the state-of-the-art Unitary CCSD ansatz to validate the efficacy of the strategy in a controlled setting without quantum noise. Subsequently, we evaluated the impact of approximations in the ansatz, optimizer, and active space size, which are necessary to decrease the computational cost, in order to target real hardware during the current Noisy Intermediate-Scale Quantum era. Finally, we performed the VQE calculations using a superconducting quantum computer developed by the RIKEN RQC–Fujitsu Collaboration Center and also analyzed the noise effect through simulations. The results demonstrated that the use of quantum algorithms can enhance the binding energy correlation value, offering potential applications in the workflow of computer-aided drug design.
pubs.acs.org
www.nature.com/articles/s41.... 🧪 authors demonstrate scalability in silicon spin qubits beyond the two-qubit, showing that fabrication, control, and readout techniques developed in small devices can be translated to larger linear arrays in CMOS-compatible platforms.
Eight-qubit operation of a 300 mm SiMOS foundry-fabricated device - Nature Communications
Scaling silicon spin qubit platforms requires coherent control of larger foundry-fabricated arrays. Here, the authors demonstrate tuning, pairwise coherent control, and readout of an eight-qubit linea...
nature.com
www.nature.com/articles/s41.... 🧪 supported by my office an open-source, modular, biomedical, knowledge graph system.
The ROBOKOP v1.0 knowledge graph system for exploring relationships between biomedical entities - Scientific Reports
Scientific Reports - The ROBOKOP v1.0 knowledge graph system for exploring relationships between biomedical entities
nature.com
events.cancer.gov/nci/datajamb.... 🧪Registration and Project Submission Forms must be completed by July 27, 2026.
NCI Data Jamboree (Overview) | Events Registration
OverviewThe National Cancer Institute (NCI) invites you to participate in a data event, titled "NCI Data Jamboree: Enhancing Data Sharing and Utility to Advance Cancer Research," to collaborate in a s...
events.cancer.gov
renci.zoom.us/webinar/regi... 🧪 Preparing HEAL Data for Sharing and Reuse: Repository discussions.
Welcome! You are invited to join a webinar: Preparing HEAL Data for Sharing and Reuse: Repository Considerations for Investigators. After registering, you will receive a confirmation email about joini...
Data sharing decisions play an important role in data discovery, access, understanding, and reuse for secondary analysis. This session will include a panel discussion with representatives from ICPSR, ...
renci.zoom.us
www.nei.nih.gov/research-and.... Excited to hear from the finalists of the Data Sharing Index (S-index) Challenge it’s a $1-million competition aimed at incentivizing data sharing by calling on entrants to develop a robust novel metric that rewards researchers who share high-quality data. 🧪
NIH S-Index Innovation Event | National Eye Institute
Registration: http - July 21, 2026
nei.nih.gov
NIH will have a special session at #ISMB2026 on July 13 and a booth all week. Hope to see you there.
www.nih.gov/news-events/.... Congratulations to my AllofUs colleagues 🧪
NIH's All of Us Research Program is now the largest integrated genomics and health database in the world
Data from more than 747,000 participants is now available to scientists, powering next-generation discoveries in precision medicine.
nih.gov