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Atomistic molecular dynamics simulations of tubulin heterodimers explain the motion of a microtubule
European biophysics journal, 2021-10, Vol.50 (7), p.927-940
2021
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DOPC versus DOPE as a helper lipid for gene-therapies: molecular dynamics simulations with DLin-MC3-DMA
Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (48), p.28256-28268
2020
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Ionizable lipids penetrate phospholipid bilayers with high phase transition temperatures: perspectives from free energy calculations
Chemistry and physics of lipids, 2023-07, Vol.253, p.105294-105294, Article 105294
2023
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DOPC DOPE as a helper lipid for gene-therapies: molecular dynamics simulations with DLin-MC3-DMA
Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (48), p.28256-28268
2020
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Cholesterol in phospholipid bilayers: positions and orientations inside membranes with different unsaturation degrees
Soft matter, 2019, Vol.15 (1), p.78-93
2019
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New insights into the protein stabilizing effects of trehalose by comparing with sucrose
Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (32), p.21215-21226
2023
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Cholesterol in phospholipid bilayers: positions and orientations inside membranes with different unsaturation degreesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8sm01937a
2018-12
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Extension of the Slipids Force Field to Polyunsaturated Lipids
The journal of physical chemistry. B, 2016-12, Vol.120 (50), p.12826-12842
2016
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Effect of lipid saturation on amyloid-beta peptide partitioning and aggregation in neuronal membranes: molecular dynamics simulations
European biophysics journal, 2019-12, Vol.48 (8), p.813-824
2019
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Modelling of interactions between Aβ(25-35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation
RSC advances, 2020-01, Vol.1 (7), p.392-3915
2020
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Molecular Dynamics Simulations of Furfural and 5‑Hydroxymethylfurfural at Ambient and Hydrothermal Conditions
The journal of physical chemistry. B, 2018-09, Vol.122 (35), p.8416-8428
2018
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Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethersElectronic supplementary information (ESI) available: Chemical structures of OH-PBDEs with partial atom charges; energies computed in quantum-chemical calculations; additional results from Metadynamics simulations not included in the main text (pdf file). Molecular topology and force field files, molecular dynamics input files in MDynaMix and Gromacs formats (zip archive). See DOI: 10.1039/c7cp03471g
2017-10
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Effect of encapsulated protein on the dynamics of lipid sponge phase: a neutron spin echo and molecular dynamics simulation study
Nanoscale, 2022, Vol.14 (18), p.699-72
2022
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Effects of lipid saturation on amyloid-beta peptides partitioning and aggregation in neuronal membranes: molecular dynamics simulations
European biophysics journal, 2019
2019
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Two statins and cromolyn as possible drugs against the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides: a comparative study by advanced computer simulation methods
RSC advances, 2022-04, Vol.12 (21), p.13352-13366
2022
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On the interactions between RNA and titrateable lipid layers: implications for RNA delivery with lipid nanoparticles
Nanoscale, 2024-01, Vol.16 (2), p.777-794
2024
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Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers
Physical chemistry chemical physics : PCCP, 2017, Vol.19 (41), p.28263-28274
2017
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Lipid Sponge Phase as a Matrix for Enzyme Encapsulation: Structure and Dynamics
Biophysical journal, 2021-02, Vol.120 (3), p.39a-39a
2021
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Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31–35) and Aβ(25–35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations
ACS chemical neuroscience, 2021-02, Vol.12 (4), p.660-674
2021
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