Coarse-grained simulations of immobilised enzymes
We use coarse-grained molecular simulations with the Martini force field to study enzymes and other biomolecules immobilised on surfaces. A key question is what determines the orientation that an enzyme adopts when it is immobilised, and we have used Martini simulations to identify the mechanistic determinants of oriented enzyme immobilisation. We have also developed MartiniSurf, a tool for automated simulations of surface-immobilised biomolecular systems with Martini.
Selected Publications
MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini
Journal of Chemical Information and Modeling, 2026 , 66 (15) , 8683-8690
DOI
BibTeX
BibTeX
@article{martinisurf-automated-simulations-of-surface-immobilized-biomolecular-systems-with-martini,
title = {MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini},
author = {Juan Carlos Jiménez-García and Fernando López-Gallego and Xabier López and David De Sancho},
journal = {Journal of Chemical Information
and Modeling},
year = {2026},
volume = {66},
number = {15},
pages = {8683-8690},
doi = {10.1021/acs.jcim.6c00953},
url = {https://doi.org/10.1021/acs.jcim.6c00953},
}Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations
The Journal of Physical Chemistry Letters, 2026 , 17 (7) , 2094-2102
DOI
BibTeX
BibTeX
@article{mechanistic-determinants-of-oriented-enzyme-immobilization-from-martini-simulations,
title = {Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations},
author = {Juan Carlos Jiménez-García and Nicoll Zeballos and Fernando López-Gallego and Xabier López and David De Sancho},
journal = {The Journal of Physical Chemistry Letters},
year = {2026},
volume = {17},
number = {7},
pages = {2094-2102},
doi = {10.1021/acs.jpclett.5c03753},
url = {https://doi.org/10.1021/acs.jpclett.5c03753},
}