Accurate Ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Content Provider	Semantic Scholar
Author	Beachy, Michael D. Chasman, David Murphy, Robert B. Halgren, Thomas A. Friesner, Richard A.
Copyright Year	1997
Abstract	Correlated ab initio calculations have been carried out with a parallel version of the PSGVB electronic structure code to obtain relative energetics of a number of conformations of the alanine tetrapeptide. The highest level of theory utilized, local MP2 with the cc-pVTZ(−f) correlation-consistent basis set, has previously been shown to provide accurate conformational energies in comparison with experiment for a data set of small molecules. Comparisons with published and new canonical MP2 calculations on the alanine dipeptide are made. Results for ten gas-phase tetrapeptide conformations and a β-sheet dipeptide dimer are compared with 20 different molecular mechanics force field parametrizations, providing the first assessment of the reliability of these models for systems larger than a dipeptide. Comparisons are made with the LMP2/cc-pVTZ(−f) results, which are taken as a benchmark for the tetrapeptides. Statistical summaries with regard to energetics and structure are produced for each force field, and ...
Starting Page	5908
Ending Page	5920
Page Count	13
File Format	PDF HTM / HTML
DOI	10.1021/ja962310g
Alternate Webpage(s)	http://www.greeley.org/~hod/papers/Unsorted/PDF.117.JACS.119.5908.1997.pdf
Alternate Webpage(s)	https://content.sakai.rutgers.edu/access/content/user/kparis/biomaps_513_references/08_02_JACS119_5908_Beachy_ala_dip.pdf
Alternate Webpage(s)	https://doi.org/10.1021/ja962310g
Volume Number	119
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article