ANLIZE: a molecular mechanics force field visualization tool and its application to 18-crown-6.
We describe a software tool that allows one to visualize and analyze the importance of each individual steric interaction in a molecular mechanics force field. ANLIZE is presently implemented for the Dreiding force field for use with the Cerius2 software package, but could be implemented in any molecular mechanics package with a graphical user interface. ANLIZE calculates individual interactions in the force field, sorts them by size, and displays them in several ways from a menu of choices. This allows the user to scan through selected interactions to visualize which interactions are the primary determinants of preferred conformations. The features of ANLIZE are illustrated using 18-crown-6 as an example, and the factors governing conformational preference in 18-crown-6 are demonstrated. Users of molecular mechanics packages are encouraged to demand this functionality from commercial software producers.
Stolworthy
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Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84604, USA.
Shirts
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D043844:Crown Ethers; D004988:Ethers, Cyclic / Q000737:chemistry*; D005069:Evaluation Studies as Topic; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D013816:Thermodynamics
D043844:Crown Ethers; D004988:Ethers, Cyclic; C015762:18-crown-6