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    Gaussian accelerated molecular dynamics for elucidation of drug pathways

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    Bhattarai_2018.pdf (2.037Mb)
    Issue Date
    2018-10-29
    Author
    Bhattarai, Apurba
    Miao, Yinglong
    Publisher
    Taylor & Francis
    Type
    Article
    Article Version
    Scholarly/refereed, author accepted manuscript
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    Abstract
    Introduction: Understanding pathways and mechanisms of drug binding to receptors is important for rational drug design. Remarkable advances in supercomputing and methodological developments have opened a new era for application of computer simulations in predicting drug-receptor interactions at an atomistic level. Gaussian accelerated molecular dynamics (GaMD) is a computational enhanced sampling technique that works by adding a harmonic boost potential to reduce energy barriers. GaMD enables free energy calculations without the requirement of predefined collective variables. GaMD has proven useful in biomolecular simulations, in particular, the prediction of drug-receptor interactions.

    Areas covered: Herein, the authors review recent GaMD simulation studies that elucidated pathways of drug binding to proteins including the G-protein-coupled receptors and HIV protease.

    Expert opinion: GaMD is advantageous for enhanced simulations of, amongst many biological processes, drug binding to target receptors. Compared with conventional molecular dynamics, GaMD speeds up biomolecular simulations by orders of magnitude. GaMD enables routine drug binding simulations using personal computers with GPUs or common computing clusters. GaMD and, more broadly, enhanced sampling simulations are expected to dramatically increase our capabilities to determine the mechanisms of drug binding to a wide range of receptors in the near future. This will greatly facilitate computer-aided drug design.
    Description
    This is an Accepted Manuscript of an article published by Taylor & Francis in Expert Opinion on Drug Discovery on 29 Oct 2018, available online: http://www.tandfonline.com/10.1080/17460441.2018.1538207.
    URI
    http://hdl.handle.net/1808/31915
    DOI
    https://doi.org/10.1080/17460441.2018.1538207
    Collections
    • Molecular Biosciences Scholarly Works [590]
    Citation
    Bhattarai, A., & Miao, Y. (2018). Gaussian accelerated molecular dynamics for elucidation of drug pathways. Expert opinion on drug discovery, 13(11), 1055–1065. doi:10.1080/17460441.2018.1538207

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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