Premium
An all atom force field for simulations of proteins and nucleic acids
Author(s) -
Weiner Scott J.,
Kollman Peter A.,
Nguyen Dzung T.,
Case David A.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070216
Subject(s) - chemistry , nucleic acid , thymine , computational chemistry , guanine , molecular dynamics , force field (fiction) , nucleotide , dna , biochemistry , quantum mechanics , physics , gene
We present an all atom potential energy function for the simulation of proteins and nucleic acids. This work is an extension of the CH united atom function recently presented by S.J. Weiner et al. J. Amer. Chem. Soc. , 106 , 765 (1984). The parameters of our function are based on calculations on ethane, propane, n −butane, dimethyl ether, methyl ethyl ether, tetrahydrofuran, imidazole, indole, deoxyadenosine, base paired dinucleoside phosphates, adenine, guanine, uracil, cytosine, thymine, insulin, and myoglobin. We have also used these parameters to carry out the first general vibrational analysis of all five nucleic acid bases with a molecular mechanics potential approach.