An all atom force field for simulations of proteins and nucleic acids

Scott J. Weiner; Peter A. Kollman; Dzung T. Nguyen; David A. Case

doi:10.1002/jcc.540070216

Abstract

Abstract 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.

Keywords

ChemistryNucleic acidThymineComputational chemistryGuanineMolecular dynamicsForce field (fiction)NucleotideDNABiochemistryQuantum mechanicsPhysics

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Publication Info

Year: 1986
Type: article
Volume: 7
Issue: 2
Pages: 230-252
Citations: 3425
Access: Closed

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APA Style

                            
                                
                                    Scott J. Weiner, 
                                
                                    Peter A. Kollman, 
                                
                                    Dzung T. Nguyen
                                
                                et al.
                            
                            (1986). 
                            An all atom force field for simulations of proteins and nucleic acids. 
                            Journal of Computational Chemistry
                            , 7
                            (2)
                            , 230-252.
                            https://doi.org/10.1002/jcc.540070216
                        

Identifiers

DOI: 10.1002/jcc.540070216