LNPComposition

LNP system composition with separate core and shell layers.

User specifies total radius and fractions; counts are calculated from molecular masses, density, and geometry.

The core is built as a compressed mixed box shaped into a sphere. The shell is built from a monolayer projected onto the core surface.

Attributes

attributemodel_config

= ConfigDict(extra='forbid')

attributeradiusfloat

= Field(..., description='Total LNP radius in Angstroms.', gt=0)

attributeshell_thicknessfloat

= Field(28.0, description='Estimated shell thickness in Angstroms.', gt=0)

attributepaddingfloat

= Field(25.0, description='Solvation padding around LNP in Angstroms.', ge=0)

attributeionizationIonizationConfig

= Field(default_factory=IonizationConfig, description='Configuration for ionization.')

attributecore_radiusfloat

Computed core radius (total radius - shell thickness).

attributechargeint

Total system charge from core and shell species.

funccalculate_all_counts(self) → LNPComposition

Calculate counts for both core and shell based on total radius.

paramself

Returns

funcget_unique_species_for_parametrization(self) → list[Species]

Get unique species by resname for parametrization (parameters are shared).

paramself

Returns

funcget_species_with_counts(self) → list[Species]

Get all species with total counts for topology (sum core + shell).

paramself

Returns