Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1 : Drug Delivery

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Bunker , A & Rog , T 2020 , ' Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1 : Drug Delivery ' , Frontiers in Molecular Biosciences , vol. 7 , 604770 . https://doi.org/10.3389/fmolb.2020.604770

Title: Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1 : Drug Delivery
Author: Bunker, Alex; Rog, Tomasz
Contributor organization: Division of Pharmaceutical Biosciences
Drug Research Program
Pharmaceutical biophysics group
Department of Physics
Date: 2020-11-25
Language: eng
Number of pages: 36
Belongs to series: Frontiers in Molecular Biosciences
ISSN: 2296-889X
DOI: https://doi.org/10.3389/fmolb.2020.604770
URI: http://hdl.handle.net/10138/323991
Abstract: In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be equally accessible to pharmaceutical researchers interested in what this new computational tool is capable of and experts in molecular modeling who wish to pursue pharmaceutical applications as a context for their research. The field has become too broad for us to concisely describe all work that has been carried out; many comprehensive reviews on subtopics of this area are cited. We discuss the insight molecular dynamics modeling has provided in dissolution and solubility, however, the majority of the discussion is focused on nanomedicine: the development of nanoscale drug delivery vehicles. Here we focus on three areas where molecular dynamics modeling has had a particularly strong impact: (1) behavior in the bloodstream and protective polymer corona, (2) Drug loading and controlled release, and (3) Nanoparticle interaction with both model and biological membranes. We conclude with some thoughts on the role that molecular dynamics simulation can grow to play in the development of new drug delivery systems.
Subject: pharmaceutics
nanomedicine
molecular dynamics
drug delivery
nanoparticle
DISSIPATIVE PARTICLE DYNAMICS
IN-SILICO PREDICTION
FUNCTIONALIZED CARBON NANOTUBES
UMBRELLA-ASSISTED TRANSPORT
RECEPTOR-MEDIATED ENDOCYTOSIS
NANOSTRUCTURED LIPID CARRIERS
SITE-SPECIFIC PEGYLATION
PH-SENSITIVE MICELLES
GOLD NANOPARTICLES
POLY(ETHYLENE GLYCOL)
317 Pharmacy
1182 Biochemistry, cell and molecular biology
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


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