| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384648 | Chemical Physics Letters | 2011 | 4 Pages |
Abstract
⺠Quantum chemistry DF-LCCSD(T0) level is necessary to obtain correct torsion potentials of phi/psi dihedrals of peptide backbone. ⺠DF-LCCSD(T) corrected force field torsion parameters can be used to generate FES of alanine dipeptide. ⺠FES of alanine dipeptide obtained by metadynamics is in good agreement with experimental results.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
JiÅà VymÄtal, JiÅà VondráÅ¡ek,