Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom

Scott A. McMillan, Ned C. Haubein, Randall Q. Snurr, Linda J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Moderate to large size molecules in solution have complex energy surfaces due to intramolecular (conformational) and intermolecular (many-body) interactions. The first principles Monte Carlo (FPMC) method, previously shown to effectively locate minimum-energy structures for systems with only many-body complexity, has been extended to address conformational flexibility by adding three new Monte Carlo move types. The primary advantage of the FPMC method is the ability to efficiently locate minimum energy structures of molecules with conformational flexibility in the presence of explicit solvent molecules using highly accurate quantum chemical calculations. The additions to FPMC were validated by studying conformers of glycerol, glyceraldehyde, and a large humic acid monomer unit. The structure of glyceraldehyde in the presence of one and two water molecules was also explored to demonstrate the power of FPMC to study systems with both conformational and many-body degrees of freedom.

Original languageEnglish (US)
Pages (from-to)1820-1828
Number of pages9
JournalJournal of Chemical Information and Computer Sciences
Issue number6
StatePublished - Nov 2003

ASJC Scopus subject areas

  • Information Systems
  • General Chemistry
  • Computer Science Applications
  • Computational Theory and Mathematics


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