Publication

CHARMM-Based Parameterization of Neutral Articaine-A Widely Used Local Anesthetic

Prates, E. T., Souza, P. C. T., Pickholz, M. & Skaf, M. S., 2011, In : International Journal of Quantum Chemistry. 111, 7-8, p. 1339-1345 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1339-1345, 2011

Original languageEnglish
Pages (from-to)1339-1345
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number7-8
Publication statusPublished - 2011
Externally publishedYes

    Keywords

  • articaine, local anesthetics, CHARMM parameters, molecular dynamics, MOLECULAR-DYNAMICS SIMULATIONS, LIPID-BILAYER, PHOSPHOLIPID MONOLAYERS, NA+ CHANNELS, FORCE-FIELDS, MEMBRANE, DENSITY, LIDOCAINE, STATE, BLOCK

ID: 32830772