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

2020 ◽  
Vol 7 ◽  
Author(s):  
Alex Bunker ◽  
Tomasz Róg
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Drug Loading ◽  
Pharmaceutical Research ◽  
Design Tool ◽  
Dynamics Simulation ◽  
Strong Impact ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

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.

STUDY ON NANOMETRIC CUTTING MECHANISM AND BURR FORMATION USING MOLECULAR DYNAMICS SIMULATION

2006 ◽  
Vol 05 (04n05) ◽  
pp. 547-551 ◽  
Author(s):  
H. WU ◽  
F. Z. FANG ◽  
Q. X. PEI
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Burr Formation ◽  
Work Piece ◽  
Dynamics Modeling ◽  
Modeling And Analysis ◽  
Nanometric Cutting ◽  
Molecular Dynamics Modeling ◽  
Elastic Rebound

Since no physical approach can be employed to study the mechanism in micro cutting, the molecular dynamics simulation is becoming more and more important. In this study, the results of molecular dynamics modeling and analysis on the nanometric machining on silicon surface are presented. According to the simulation, some phenomena in the nanometric cutting process are found. First, surface elastic rebound happens on the cut surface after cutter moving away. The value of the surface elastic rebound is calculated in the simulation. Second, the atoms near the corner of work piece swirl up following the cutter moving direction at the initial stage of removing atoms from the work piece. Third, the simulation results show that no matter how small material removal is, the burr is always formed at the edge of work piece.

Molecular dynamics simulation for drug delivery in azobenzene-containing membranes

2019 ◽  
Vol 46 (4) ◽  
pp. 300-307
Author(s):  
Hengjiang Liu ◽  
Yu Liu ◽  
Yazhuo Shang ◽  
Honglai Liu
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

scholarly journals A Molecular Dynamics Study on Rotational Nanofluid and Its Application to Desalination

Membranes ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 117
Author(s):  
Qingsong Tu ◽  
Wice Ibrahimi ◽  
Steven Ren ◽  
James Wu ◽  
Shaofan Li
Keyword(s):  
Molecular Dynamics ◽  
Angular Velocity ◽  
Large Scale ◽  
Salt Water ◽  
Dynamics Simulation ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Desalination Technology ◽  
Nanofluidic Device ◽  
Fluid Hydrodynamics

In this work, we systematically study a rotational nanofluidic device for reverse osmosis (RO) desalination by using large scale molecular dynamics modeling and simulation. Moreover, we have compared Molecular Dynamics simulation with fluid mechanics modeling. We have found that the pressure generated by the centrifugal motion of nanofluids can counterbalance the osmosis pressure developed from the concentration gradient, and hence provide a driving force to filtrate fresh water from salt water. Molecular Dynamics modeling of two different types of designs are performed and compared. Results indicate that this novel nanofluidic device is not only able to alleviate the fouling problem significantly, but it is also capable of maintaining high membrane permeability and energy efficiency. The angular velocity of the nanofluids within the device is investigated, and the critical angular velocity needed for the fluids to overcome the osmotic pressure is derived. Meanwhile, a maximal angular velocity value is also identified to avoid Taylor-Couette instability. The MD simulation results agree well with continuum modeling results obtained from fluid hydrodynamics theory, which provides a theoretical foundation for scaling up the proposed rotational osmosis device. Successful fabrication of such rotational RO membrane centrifuge may potentially revolutionize the membrane desalination technology by providing a fundamental solution to the water resource problem.

A coarse grained molecular dynamics simulation study on the structural properties of carbon nanotube–dendrimer composites

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3151-3163 ◽  
Author(s):  
Sajjad Kavyani ◽  
Mitra Dadvar ◽  
Hamid Modarress ◽  
Sepideh Amjad-Iranagh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Properties ◽  
Coarse Grained Molecular Dynamics

By coarse grained molecular dynamics, the effect of the size and hydrophilic/hydrophobic properties of the interior/exterior structures of the dendrimers in carbon nanotube–dendrimer composites has been studied, to find a stable composite with the capability to be used in drug delivery.

Molecular simulation of pH-dependent diffusion, loading, and release of doxorubicin in graphene and graphene oxide drug delivery systems

2016 ◽  
Vol 4 (46) ◽  
pp. 7441-7451 ◽  
Author(s):  
Mina Mahdavi ◽  
Farzin Rahmani ◽  
Sasan Nouranian
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulation ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Dynamics Simulation ◽  
Drug Adsorption ◽  
Ph Dependent

We investigated the pH-dependent energetics and mechanisms of doxorubicin (DOX) drug adsorption on graphene oxide nanocarriers using molecular dynamics simulation.

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