Biomolecular Modeling and Simulation: A Prospering Multidisciplinary Field

Tamar Schlick, Stephanie Portillo-Ledesma, Christopher G. Myers, Lauren Beljak, Justin Chen, Sami Dakhel, Daniel Darling, Sayak Ghosh, Joseph Hall, Mikaeel Jan, Emily Liang, Sera Saju, Mackenzie Vohr, Chris Wu, Yifan Xu, Eva Xue

Research output: Contribution to journalReview articlepeer-review

Abstract

We reassess progress in the field of biomolecular modeling and simulation, following up on our perspective published in 2011. By reviewing metrics for the field's productivity and providing examples of success, we underscore the productive phase of the field, whose short-term expectations were overestimated and long-term effects underestimated. Such successes include prediction of structures and mechanisms; generation of new insights into biomolecular activity; and thriving collaborations between modeling and experimentation, including experiments driven by modeling. We also discuss the impact of field exercises and web games on the field's progress. Overall, we note tremendous success by the biomolecular modeling community in utilization of computer power; improvement in force fields; and development and application of new algorithms, notably machine learning and artificial intelligence. The combined advances are enhancing the accuracy andscope of modeling and simulation, establishing an exemplary discipline where experiment and theory or simulations are full partners.

Original languageEnglish (US)
Pages (from-to)267-301
Number of pages35
JournalAnnual Review of Biophysics
Volume50
DOIs
StatePublished - May 6 2021

Keywords

  • DNA folding
  • RNA folding
  • artificial intelligence
  • biomolecular dynamics
  • biomolecular modeling
  • biomolecular simulation
  • citizen science projects
  • machine learning
  • multiscale modeling
  • protein folding
  • structure prediction

ASJC Scopus subject areas

  • Biophysics
  • Structural Biology
  • Bioengineering
  • Biochemistry
  • Cell Biology

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