Theoretical and Computational Approaches to Biomolecular Structure

Research output: Chapter in Book/Report/Conference proceedingChapter


Computational techniques for exploring three-dimensional (3D) structures of nucleic acids and proteins are now well recognized as invaluable tools for revealing details of molecular conformation, motion, and associated biological function. Over a decade ago, the theoretical chemist Henry Schaefer declared: “It is clear that theoretical chemistry has entered a new stage … with the goal of being no less than full partner with experiment” [1092].

Original languageEnglish (US)
Title of host publicationInterdisciplinary Applied Mathematics
PublisherSpringer Nature
Number of pages28
StatePublished - 2010

Publication series

NameInterdisciplinary Applied Mathematics
ISSN (Print)0939-6047
ISSN (Electronic)2196-9973


  • CHARMM Force Field
  • Dihedral Angle
  • Force Field
  • Nonlinear Conjugate Gradient Method
  • Potential Energy Function

ASJC Scopus subject areas

  • Applied Mathematics
  • Computational Mathematics
  • Computational Theory and Mathematics
  • Management Science and Operations Research


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