Assessing the Martini 3 protein model: A review of its path and potential

L Borges-Araújo, GP Pereira, M Valério… - Biochimica et Biophysica …, 2024 - Elsevier
Coarse-grained (CG) protein models have become indispensable tools for studying many
biological protein details, from conformational dynamics to the organization of protein macro …

Plant protein–lipid interfaces studied by molecular dynamics simulations

M Neubergerová, R Pleskot - Journal of Experimental Botany, 2024 - academic.oup.com
The delineation of protein–lipid interfaces is essential for understanding the mechanisms of
various membrane-associated processes crucial to plant development and growth, including …

GōMartini 3: from large conformational changes in proteins to environmental bias corrections

PCT Souza, L Borges-Araújo, C Brasnett, RA Moreira… - BioRxiv, 2024 - biorxiv.org
Coarse-grained modeling has become an important tool to supplement experimental
measurements, allowing access to spatio-temporal scales beyond all-atom based …

Switching Go̅-Martini for Investigating Protein Conformational Transitions and Associated Protein–Lipid Interactions

S Yang, C Song - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Proteins are dynamic biomolecules that can transform between different conformational
states when exerting physiological functions, which is difficult to simulate using all-atom …

Martini 3 OliGo̅mers: a scalable approach for multimers and fibrils in GROMACS

K Korshunova, J Kiuru, J Liekkinen… - Journal of Chemical …, 2024 - ACS Publications
Martini 3 is a widely used coarse-grained simulation method for large-scale biomolecular
simulations. It can be combined with a Go̅ model to realistically describe higher-order …

[HTML][HTML] ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling

WFD Bennett, A Bernardi, TN Ozturk, HI Ingólfsson… - Molecules, 2024 - mdpi.com
Soft condensed matter is challenging to study due to the vast time and length scales that are
necessary to accurately represent complex systems and capture their underlying physics …

[PDF][PDF] Building complex membranes with Martini 3

TN Ozturk, M König, TS Carpenter… - Methods in …, 2024 - research.rug.nl
The Martini model is a popular force field for coarse-grained simulations. Membranes have
always been at the center of its development, with the latest version, Martini 3, showing great …

Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery

M Paloncýová, M Valério, RN Dos Santos… - Molecular …, 2025 - ACS Publications
Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities
in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can …

Optimized Protein–Excipient Interactions in the Martini 3 Force Field

TM Prass, K Lindorff-Larsen, P Garidel, M Blech… - bioRxiv, 2024 - biorxiv.org
High drug dosages required for biotherapeutics, such as monoclonal antibodies (mAbs),
and the small volumes that can be administered to patients via subcutaneous injections …

Insertion and anchoring of HIV-1 fusion peptide into complex membrane mimicking the human T cell

M Zhao, C Meale, H Sahni, A Yadav, TJE Reddy… - Biophysical …, 2024 - cell.com
The N-terminus of the gp41 subunit for the HIV-1 envelope protein, also known as the fusion
peptide, consists of 15 to 22 highly conserved hydrophobic residues. The HIV-1 fusion …