Effects of hydration on the protonation state of a lysine analog crossing a phospholipid bilayer - insights from molecular dynamics and free-energy calculations.
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Summary
The 2D potential of mean force associated with the translocation of lysine across a model membrane is determined using as reaction coordinates not only its location in the bilayer but also its hydration.
- Type
- article
- Published
- 2018-04-04
- Cited by
- 9
- References
- 39
- OpenAlex
- https://openalex.org/W2788382215
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:4576749
Keywords
Protonation, Molecular dynamics, Bilayer, Chemistry, Lipid bilayer
References
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- Insertion of Short Amino-Functionalized Single-Walled Carbon Nanotubes into Phospholipid Bilayer Occurs by Passive Diffusion
- Dendrimers and dendritic polymers in drug delivery.
- Potential of mean force and pKa profile calculation for a lipid membrane-exposed arginine side chain.
- Titratable amino acid solvation in lipid membranes as a function of protonation state.
- Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations.
- Distribution of amino acids in a lipid bilayer from computer simulations.
- Gold nanoparticles in delivery applications.
- The Different Interactions of Lysine and Arginine Side Chains with Lipid Membranes
Cited by
- Molecular Dynamics Simulations of Membrane Permeability
- Styrene/Maleic Acid Copolymers Form SMALPs by Pulling Lipid Patches out of the Lipid Bilayer.
- Multiscale Simulations of Biological Membranes: The Challenge To Understand Biological Phenomena in a Living Substance
- Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules
- On the permeability of cell membranes subjected to lipid oxidation
- Molecular dynamics simulations of the effects of lipid oxidation on the permeability of cell membranes.
- Molecular dynamics simulations of the permeation and distribution of plasma ROS in aquaporin-1
- Collective variable-based enhanced sampling and machine learning
- Constructing Generalized Sample Transition Probabilities with Biased Simulations.
- Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer
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