Atomistic Model of Solute Transport across the Blood–Brain Barrier
Christian Jorgensen, Martin B. Ulmschneider, Peter C. Searson
Abstract
brain perfusion revealed that permeabilities obtained from simulations vary from close to the experimental values to more than 3 orders of magnitude faster. The magnitude of the difference was dependent on the group defined by free-energy surface profiles. Overall, these results show that MD simulations can provide new insight into the mechanistic details of brain penetration and provide a new approach for drug discovery.
Topics & Concepts
Lipid bilayerBlood–brain barrierPenetration (warfare)Permeability (electromagnetism)BiophysicsChemistryBilayerMolecular dynamicsChemical physicsExtrapolationMembraneBiological systemComputational chemistryBiologyNeuroscienceEngineeringBiochemistryMathematical analysisOperations researchMathematicsCentral nervous systemSpectroscopy and Quantum Chemical StudiesDrug Transport and Resistance MechanismsLipid Membrane Structure and Behavior