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CHARMM‐based parameterization of neutral articaine—A widely used local anesthetic
Author(s) -
Prates Érica T.,
Souza Paulo C. T.,
Pickholz Mónica,
Skaf Munir S.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22701
Subject(s) - quantum chemical , force field (fiction) , chemistry , molecular dynamics , molecule , anesthetic , computational chemistry , chemical physics , physics , organic chemistry , quantum mechanics , anesthesia , medicine
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