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Harmonic force field for glycine oligopeptides
Author(s) -
Bautista Eddy J.,
Seminario Jorge M.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21413
Subject(s) - hessian matrix , force field (fiction) , force constant , tensor (intrinsic definition) , ab initio , chemistry , glycine , molecular dynamics , field (mathematics) , harmonic , atom (system on chip) , computational chemistry , quantum , molecule , quantum mechanics , physics , amino acid , mathematics , pure mathematics , computer science , biochemistry , embedded system , organic chemistry
The need for much more useful molecular dynamics simulations of nanosized system requires precise and unambiguous methods to determine force field parameters avoiding fitting procedures in favor of first principles ones. We use a procedure FUERZA to calculate force constant parameters for glycine oligopeptides using as an input the Hessian tensor from an ab initio calculation. For a molecular system having n atoms, The FUERZA procedure reduces the 3 n × 3 n problem to 3 n 3 × 3 matrices representing atom‐atom interactions. The procedure reproduces quite well most of the frequencies and as expected, it overestimates somehow stretching frequencies of bonds with terminal atoms such as hydrogens but it yields precise results for all other frequencies. A harmonic force field is reported for glycine oligopeptides. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008