CHARMM-based parameterization of neutral articaine-a widely used local anesthetic

Érica T. Prates; Paulo C.T. Souza; Mónica Pickholz; Munir S. Skaf

doi:10.1002/qua.22701

CHARMM-based parameterization of neutral articaine-a widely used local anesthetic

Érica T. Prates
, Paulo C.T. Souza
, Mónica Pickholz
, Munir S. Skaf

Computational and Predictive Biology

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	1339-1345
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	111
Issue number	7-8
DOIs	https://doi.org/10.1002/qua.22701
State	Published - Jun 2011

Keywords

articaine
CHARMM parameters
local anesthetics
molecular dynamics

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10.1002/qua.22701

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abstract = "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.",

keywords = "articaine, CHARMM parameters, local anesthetics, molecular dynamics",

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AU - Prates, Érica T.

AU - Souza, Paulo C.T.

AU - Pickholz, Mónica

AU - Skaf, Munir S.

PY - 2011/6

Y1 - 2011/6

N2 - 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.

AB - 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.

KW - articaine

KW - CHARMM parameters

KW - local anesthetics

KW - molecular dynamics

UR - https://www.scopus.com/pages/publications/79953245515

U2 - 10.1002/qua.22701

DO - 10.1002/qua.22701

M3 - Article

AN - SCOPUS:79953245515

SN - 0020-7608

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EP - 1345

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 7-8

ER -

CHARMM-based parameterization of neutral articaine-a widely used local anesthetic

Abstract

Keywords

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