Application of Molecular Dynamics Simulations to Study Drug-Membrane Interactions

CHEN Zhou; REN Ding; PIAO Lianhua; XU Xiaoshuang; CHANG Shan; LIU Jiyong; KONG Ren

doi:10.11936/bjutxb2017090004

Journal of Beijing University of Technology > 2017 > 43(12): 1802-1810. > DOI: 10.11936/bjutxb2017090004

CHEN Zhou, REN Ding, PIAO Lianhua, XU Xiaoshuang, CHANG Shan, LIU Jiyong, KONG Ren. Application of Molecular Dynamics Simulations to Study Drug-Membrane Interactions[J]. Journal of Beijing University of Technology, 2017, 43(12): 1802-1810. DOI: 10.11936/bjutxb2017090004

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Application of Molecular Dynamics Simulations to Study Drug-Membrane Interactions

1.
School of Chemical and Environmental Engineering, Jiangsu University of Technology, Changzhou 213001, Jiangsu, China
2.
PLA 85 th Hospital, Shanghai 200052, China
3.
Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 213001, Jiangsu, China
4.
Department of Pharmacy, Changhai Hospital, the Second Military Medical University, Shanghai 200433, China

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Received Date: September 03, 2017
Available Online: August 03, 2022
Published Date: December 09, 2017

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Abstract

Abstract

The interactions between drugs and bio-membranes play a key role in the in vivo behavior of drugs such as absorption, distribution, metabolism and elimination. Thus the clinical outcomes of drugs including both efficacy and side effects are directly related to the interactions of drugs and bio-membranes. Molecular dynamics simulations were used to study the drug-membrane systems, providing atomic details for optimization of chemical structure of drugs as well as drug delivery systems such as liposomes. Drug-membrane simulations from several aspects including bilayer membrane models, all atom and united atom models, coarse-grained models, and characteristic membrane properties were introduced. Several examples of drug-membrane simulations were also summarized.
- drug-membrane interactions,
- molecular dynamics simulation,
- lipid bilayer

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References (40)

References

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Application of Molecular Dynamics Simulations to Study Drug-Membrane Interactions