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Global minimum structures from each force field-solvent pair were superimposed, rmsd values of heavy atom superimposition ranged from 0.0226 (nearly perfectly superimposable) to 0.4101. In the later case, the structures are the same but with variation in the phenyl, substituent on the F'ring. See Supporting Information for rmsd values and superimpositions of the most- and least-similar comparisons.
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Global minimum structures from each force field-solvent pair were superimposed, rmsd values of heavy atom superimposition ranged from 0.0226 (nearly perfectly superimposable) to 0.4101. In the later case, the structures are the same but with variation in the phenyl, substituent on the F'ring. See Supporting Information for rmsd values and superimpositions of the most- and least-similar comparisons.
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10
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The size of brevetoxin A precluded a full conformational analysis with all available force fields. The OPLS2005 force field was chosen, as it is one of the newer force fields which has been shown to be compatible with the GBSA model. In addition, the lowest energy structure for 3 on this force field contains a twist-crown G-ring although the crown and boat-chair conformations are not too much higher in energy. Fifty-five thousand LM:MC steps were performed. Full details of the conformational search for brevetoxin A can be found in the Supporting Information.
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The size of brevetoxin A precluded a full conformational analysis with all available force fields. The OPLS2005 force field was chosen, as it is one of the newer force fields which has been shown to be compatible with the GBSA model. In addition, the lowest energy structure for 3 on this force field contains a twist-crown G-ring although the crown and boat-chair conformations are not too much higher in energy. Fifty-five thousand LM:MC steps were performed. Full details of the conformational search for brevetoxin A can be found in the Supporting Information.
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11
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84986437005
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