A systematic method to derive force fields for coarse-grained simulations of phospholipids
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Summary
A general method to derive effective force fields for the simulation of coarse-grained versions of phospholipids is presented and key structural properties are fairly well reproduced, improving the results obtained with other methods.
- Type
- article
- Published
- 2006-08-15
- Cited by
- 34
- References
- 14
- OpenAlex
- https://openalex.org/W2070952931
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:36119578
Keywords
Force field (fiction), Molecular dynamics, Statistical physics, Key (lock), Lipid bilayer
References
- A Coarse Grain Model for Phospholipid Simulations
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- Empirical potential Monte Carlo simulation of fluid structure
- Computer simulation studies of biomembranes using a coarse grain model
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- Coarse grained model for semiquantitative lipid simulations
- Mesoscopic simulation of cell membrane damage, morphology change and rupture by nonionic surfactants.
- United‐residue force field for off‐lattice protein‐structure simulations: III. Origin of backbone hydrogen‐bonding cooperativity in united‐residue potentials
- Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach.
- Molecular view of hexagonal phase formation in phospholipid membranes.
- Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles.
- Transmembrane peptide-induced lipid sorting and mechanism of Lalpha-to-inverted phase transition using coarse-grain molecular dynamics.
- Deriving effective mesoscale potentials from atomistic simulations
Cited by
- Lipid Nanotechnology
- Etude des cycles peptidiques en interaction avec les membranes lipidiques par simulations de dynamique moléculaire utilisant l'approche gros grains
- Of Stalks and Diamonds. Simulation Studies of Membrane Fusion and the Role of Fusion Peptides
- Coarse-Grained Molecular Models of Water: A Review
- Atomistic simulations of bicelle mixtures.
- Coarse-grained model for phospholipid/cholesterol bilayer employing inverse Monte Carlo with thermodynamic constraints.
- The MARTINI Coarse-Grained Force Field: Extension to Proteins.
- Systematic coarse graining from structure using internal states: application to phospholipid/cholesterol bilayer.
- Lipids on the move: simulations of membrane pores, domains, stalks and curves.
- Modeling Kinetics of Subcellular Disposition of Chemicals
- Fluorescence spectroscopy and molecular dynamics simulations in studies on the mechanism of membrane destabilization by antimicrobial peptides
- A coarse-grained model for amorphous and crystalline fatty acids.
- The MARTINI force field: coarse grained model for biomolecular simulations.
- First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes.
- A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids
- Multiscale modelling in computational heterogeneous catalysis.
- Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory.
- Atomistic Structure of Bottlebrush Polymers: Simulations and Neutron Scattering Studies
- The Martini coarse-grained force field.
- High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials.
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