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CHARMM-based parameterization of neutral articaine—A widely used local anesthetic



We present a set of CHARMM-based parameters of molecular mechanics force field for neutral articaine (ATC), a potent and widely used local anesthetic in medical and dental applications. Partial atomic charges and effective torsion potentials around four chemical bonds, not available in CHARMM for this molecule, were obtained from quantum chemical calculations. The newly parameterized model was evaluated by examining the behavior of ATC in water and in a phospholipid bilayer using molecular dynamics simulations. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010