MLLPA: A Machine Learning-assisted Python module to study phase-specific events in lipid membranes

Autor: Céline Ruscher, Olivier Benzerara, Fabrice Thalmann, Vivien Walter

Publikováno v: Journal of Computational Chemistry
Journal of Computational Chemistry, 2021, ⟨10.1002/jcc.26508⟩

Machine Learning-assisted Lipid Phase Analysis (MLLPA) is a new Python 3 module developed to analyze phase domains in a lipid membrane based on lipid molecular states. Reading standard simulation coordinate and trajectory files, the software first an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::043ccb299f8012f67e8edc46ea545209
https://pubmed.ncbi.nlm.nih.gov/33675541

A machine learning study of the two states model for lipid bilayer phase transitions

Autor: Vivien Walter, Olivier Benzerara, Fabrice Thalmann, Céline Ruscher, Carlos M. Marques

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (34), pp.19147-19154. ⟨10.1039/D0CP02058C⟩
Physical Chemistry Chemical Physics, 2020, 22 (34), pp.19147-19154. ⟨10.1039/D0CP02058C⟩

We have adapted a set of classification algorithms, also known as machine learning, to the identification of fluid and gel domains close to the main transition of dipalmitoyl-phosphatidylcholine (DPPC) bilayers. Using atomistic molecular dynamics con

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::924cd3391de2595c782275ff7f66cae6
https://hal.archives-ouvertes.fr/hal-03101032

Topological energy storage of work generated by nanomotors

Autor: Fabian Weysser, Olivier Benzerara, Igor M. Kulić, Albert Johner

Publikováno v: Soft Matter. 11:732-740

Most macroscopic machines rely on wheels and gears. Yet, rigid gears are entirely impractical on the nano-scale. Here we propose a more useful method to couple any rotary engine to any other mechanical elements on the nano- and micro-scale. We argue

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5b92683f2749a0e45506d9a3c81b556
https://doi.org/10.1039/c4sm02294g

Numerical determination of shear stress relaxation modulus of polymer glasses

Autor: Ivan Kriuchevskyi, Olivier Benzerara, J. Baschnagel, Hendrik Meyer, J. P. Wittmer

Publikováno v: European Physical Journal E: Soft matter and biological physics
European Physical Journal E: Soft matter and biological physics, EDP Sciences: EPJ, 2017, 40 (4), ⟨10.1140/epje/i2017-11535-3⟩

Focusing on simulated polymer glasses well below the glass transition, we confirm the validity and the efficiency of the recently proposed simple-average expression $G(t) = \mu_A - h(t)$ for the computational determination of the shear stress relaxat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43643a95ad857f4ead55d2431f931736
https://pubmed.ncbi.nlm.nih.gov/28389827

Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient

Autor: Christian Gauthier, Olivier Benzerara, Robert Schirrer, Mathieu Solar, Jörg Baschnagel, Hendrik Meyer

Publikováno v: Wear. 271:2751-2758

This work presents a mechanical analysis of tangential contact using molecular dynamics simulations. Scratch tests with a conical tip on amorphous polymer surfaces were simulated at various temperatures, scratching velocities, roughnesses of the tip

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::38d986ed312df6a6c30a09ae601d9417
https://doi.org/10.1016/j.wear.2011.05.026