[HTML][HTML] Membrane permeability of small molecules from unbiased molecular dynamics simulations
Permeation of many small molecules through lipid bilayers can be directly observed in
molecular dynamics simulations on the nano-and microsecond timescale. While unbiased …
molecular dynamics simulations on the nano-and microsecond timescale. While unbiased …
Calculation of lipid-bilayer permeabilities using an average force
Calculations of lipid bilayer permeabilities from first principles, using molecular simulations,
would be valuable to rapidly assess the bioavailability of drug candidates, as well as to …
would be valuable to rapidly assess the bioavailability of drug candidates, as well as to …
Molecular dynamics simulations of membrane permeability
This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …
Permeability of small molecules through a lipid bilayer: a multiscale simulation study
The transmembrane permeation of eight small (molecular weight< 100) organic molecules
across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation …
across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation …
[HTML][HTML] Permeability across lipid membranes
W Shinoda - Biochimica et Biophysica Acta (BBA)-Biomembranes, 2016 - Elsevier
Molecular permeation through lipid membranes is a fundamental biological process that is
important for small neutral molecules and drug molecules. Precise characterization of free …
important for small neutral molecules and drug molecules. Precise characterization of free …
[HTML][HTML] Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area
D Bemporad, C Luttmann, JW Essex - Biophysical journal, 2004 - cell.com
Cell membrane permeation is required for most drugs to reach their biological target, and
understanding this process is therefore crucial for rational drug design. Recent molecular …
understanding this process is therefore crucial for rational drug design. Recent molecular …
Affordable membrane permeability calculations: permeation of short-chain alcohols through pure-lipid bilayers and a mammalian cell membrane
Determination of membrane permeability to small molecules from first-principles represents
a promising approach for screening lead compounds according to their permeation …
a promising approach for screening lead compounds according to their permeation …
Permeation of small molecules through a lipid bilayer: a computer simulation study
D Bemporad, JW Essex, C Luttmann - The Journal of Physical …, 2004 - ACS Publications
To reach their biological target, drugs have to cross cell membranes, and understanding
passive membrane permeation is therefore crucial for rational drug design. Molecular …
passive membrane permeation is therefore crucial for rational drug design. Molecular …
[HTML][HTML] Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants
Estimating the permeability coefficient of small molecules through lipid bilayer membranes
plays an important role in the development of effective drug candidates. In silico simulations …
plays an important role in the development of effective drug candidates. In silico simulations …
Permeability of a fluid lipid bilayer to short-chain alcohols from first principles
Computational prediction of membrane permeability to small molecules requires accurate
description of both the thermodynamics and kinetics underlying translocation across the lipid …
description of both the thermodynamics and kinetics underlying translocation across the lipid …