Publications
2024
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From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled ReceptorsEPFL, 2024
2023
- Uncovering and engineering the mechanical properties of the adhesion GPCR ADGRG1 GAIN domainbioRxiv, 2023
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Computational design of dynamic receptor—peptide signaling complexes applied to chemotaxisNature Communications, 2023
2022
- Computational rewiring of allosteric pathways reprograms GPCR selective responses to ligandsbioRxiv, 2022
- Deep learning approaches for conformational flexibility and switching properties in protein designFrontiers in Molecular Biosciences, 2022
2020
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Structure of a D2 dopamine receptor–G-protein complex in a lipid membraneNature, 2020
2018
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Fast-forward Langevin dynamics with momentum flipsThe Journal of chemical physics, 2018 -
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursorsIBM Journal of Research and Development, 2018
2016
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Phonon heat transport in superlattices: case of Si/SiGe and SiGe/SiGe superlatticesAIP Advances, 2016