Accurate Physics-Based Flexible Docking of Macrocyclic Ligands with MacroDock
Journal of Medicinal Chemistry · 2026
Physics-based flexible docking for macrocyclic ligands and cyclic peptides.
Jake Robson-Tull
Computational chemist, structural biologist and software engineer
About
I develop and ship computational tools for macrocycle modeling at Schrödinger, building specialized methods for a modality at the frontier between small molecules and biologics. My work spans the full product lifecycle from scientific and software development, to productization in Schrödinger's software suite. By combining a background in structural biology, computational chemistry, and software development, I bridge cutting-edge biophysics, software engineering, and strategic partner needs.
Education
University of Oxford
2019 - 2023
D.Phil. in Molecular Cell Biology of Health and Disease
Imperial College London
2016 - 2019
B.Sc. in Biochemistry (Hons)
Work Experience
Principal Scientist
2026 - Present
Scientist and product lead for macrocycle modeling and membrane permeability. Shipped a best-in-class docking technology for macrocycles. Developing conformational sampling methods and permeability prediction tools for this emerging drug modality. Building new technologies for protein refinement.
Senior Scientist II
2025 - 2026
Built computational tools for macrocycle modeling, induced fit docking, and protein refinement within the Schrödinger platform.
Senior Scientist I
2023 - 2025
Developed computational tools for protein structure refinement with experimental cryo-EM and X-ray crystallography data.
CaraRemote
Full Stack Developer
2022 - 2024
Founding engineer helping build a social media and portfolio platform for artists. Designed and shipped end-to-end product features across the frontend and backend, contributing to the platform’s architecture and core user experience.
Visiting Fellow
2021 - 2023
Drove end-to-end structural biology projects on challenging small membrane proteins at the NCI spanning cloning, cell line generation, purification, cryo-EM sample preparation and imaging, map reconstruction, and refinement. Engineered novel eukaryotic expression pipelines and purification protocols for multi-component complexes. Assisted in relocating the lab from Oxford to the NIH, helping establish operations and user training for the new cryo-EM facility.
Graduate Researcher
2019 - 2023
Elucidated the structural mechanisms of protein degradation mediated by membrane-associated E3 ligases using cryo-EM and X-ray crystallography. Developed novel eukaryotic expression systems for membrane protein complexes.
Selected Publications
See all on Google ScholarDimeric architecture and membrane thinning govern substrate recognition by human signal peptide peptidase
Research Square · 2026
Structural biology of a human membrane protease and its substrate-recognition mechanism.
Towards better structural models from cryo-electron microscopy data with physics-based methods
FEBS Letters · 2026
Physics-based methods for improving cryo-EM model building and refinement.
Conferences
Biophysical Society 70th Annual Meeting
2026
San Francisco, CA
Physics-based flexible docking of macrocyclic ligands with MacroDock
New York Structural Biology Summer 2025 Meeting
2025
New York, NY
Enabling cryo-EM structures for drug discovery
Biophysical Society 69th Annual Meeting
2025
Los Angeles, CA
Macrocycle and cyclic peptide design using Schrödinger's computational modeling platform
NIH Graduate Student Research Symposium
2022
Bethesda, MD
Structural biology of mammalian protein quality control systems: a bottom-up screen for cryo-EM targets
Center for Structural Biology Symposium
2022
Frederick, MD
Structural biology of mammalian protein quality control systems: a bottom-up screen for cryo-EM targets
Sir William Dunn School of Pathology Annual Symposium
2021
Oxford, UK
Lessons learnt from purifying ER membrane proteins for cryo-EM
Sir William Dunn School of Pathology Annual Symposium
2020
Oxford, UK
Developing a eukaryotic expression system for multi-component membrane protein complexes
Awards
Graduate Student Research Symposium
2022
National Institutes of Health
Graduate Student Research Award for best presentation in Biochemistry, Immunology and Cell Biology
Sir William Dunn School of Pathology Annual Symposium
2021
University of Oxford
Overall Best Poster Award, for research on the structural mechanisms of protein degradation
Doctoral Studentship
2019
Medical Research Council
Funding to support doctoral research in structural biology
Undergraduate Research Bursary
2019
Imperial College London
Funding to undertake work to build a Python course for undergraduate teaching of Life Scientists
EPSRC Vacation Bursary
2018
Imperial College London
Funding to conduct research on “investigating the mode of inhibition of fungal adhesins by cyclic peptides using NMR and X-ray crystallography
Skills
Computational Chemistry
Macrocycles
Permeability Prediction
Structure-based Drug Design
Structural Biology
Cryo-EM
X-ray Crystallography
Tech Stack
Python
JavaScript
TypeScript
Fortran
React/Next.js
Node.js
PostgreSQL
Prisma
Tailwind CSS