The search result changed since you submitted your search request. Documents might be displayed in a different sort order.
  • search hit 17 of 4397
Back to Result List

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 entrance, translocation, and exit of these simple permeants (one hydrophilic and one hydrophobic) can be simulated by conventional MD, and permeabilities can be evaluated directly by Fick's First Law, transition rates, and a global Bayesian analysis of the inhomogeneous solubility-diffusion model. The assorted results, many of which are applicable to simulations of nonbiological membranes, highlight the limitations of the homogeneous solubility diffusion model; support the utility of inhomogeneous solubility diffusion and compartmental models; underscore the need for comparison with experiment for both simple solvent systems (such as water/hexadecane) and well-characterized membranes; and demonstrate the need for microsecond simulations for even simple permeants like water and oxygen. Undulations, subdiffusion, fractional viscosity dependence, periodic boundary conditions, and recent developments in the field are also discussed. Last, while enhanced sampling methods and increasingly sophisticated treatments of diffusion add substantially to the repertoire of simulation-based approaches, they do not address directly the critical need for force fields with polarizability and multipoles, and constant pH methods.

Export metadata

Additional Services

Share in Twitter Search Google Scholar Availability
Document Type:Article
Author:Richard M. Venable, Andreas Krämer, Richard W. Pastor
Parent Title (English):Chemical Reviews
First Page:5954
Last Page:5997
Pubmed Id:
Publisher:ACS Publications
Place of publication:Washington, DC
Date of first publication:2019/02/12
Dewey Decimal Classification (DDC):5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Entry in this database:2019/02/22