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Enhanced Sampling for Biomolecular Simulations

  • Workalemahu Berhanu
  • Ping JiangEmail author
  • Ulrich H. E. Hansmann
Chapter
Part of the Springer Series on Bio- and Neurosystems book series (SSBN, volume 8)

Abstract

The use of computer simulations as “virtual microscopes” is limited by sampling difficulties that arise from the large dimensionality and the complex energy landscapes of biological systems leading to poor convergences already in folding simulations of single proteins. In this chapter we discuss a few strategies to enhance sampling in biomolecular simulations, and present some recent applications.

Notes

Acknowledgements

This article is an updated version of a review published in the first edition of this book, adding new algorithmic developments and applications. We thank Nathan Bernhardt, Yanjie Wei, Huilin Zang, Wei Wang, Wenhui Xi and Fatih Yasar for their contributions to work now also reviewed here. Support by the National Science Foundation (research grants CHE-998174, 0313618, 0809002, 1266256) and the National Institutes of Health (GM62838) are acknowledged.

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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  • Workalemahu Berhanu
    • 1
  • Ping Jiang
    • 2
    Email author
  • Ulrich H. E. Hansmann
    • 1
  1. 1.Department of Chemistry and BiochemistryUniversity of OklahomaNormanUSA
  2. 2.Tiandao, EducationShanghaiPeople’s Republic of China

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