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This document describes a conformational analysis of piperazine and piperidine analogs of GBR 12909, a dopamine reuptake inhibitor, using different force fields and solvent models. The analysis found some differences in conformer populations between the Tripos and MMFF94 force fields. Molecular calculations on model compounds showed MMFF94 was more sensitive than Tripos to effects of internal rotations and proximity of functional groups.

Author

Antônio Neto Machado

Language

EN