title: Hybrid QM/MM Molecular Dynamics Study of Benzocaine in a Membrane Environment: How Does a Quantum Mechanical Treatment of Both Anesthetic and Lipids Affect Their Interaction.
abstract: Biomolecular dynamics studies using a QM/MM approach have been largely used especially to study enzymatic reactions. However, to the best of our knowledge, the very same approach has not been used to study the water/membrane interface using a quantum mechanical treatment for the lipids. Since a plethora of biochemical processes take place in this region, we believe that it is of primary importance to understand, at the level of molecular orbitals, the behavior of a drug in such an odd environment. In this work, we take advantage of an integration of the CPMD and the GROMACS code, using the Car-Parrinello method, to treat the benzocaine local anesthetic as well as two of the membrane lipids and the GROMOS force field to treat the remaining lipids and the water molecules.
authors.affiliation: Laboratório de Biotecnologia, Diretoria de Programa (DIPRO), Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO) , Av. Nossa Sra das Graças, 50, Prédio 6, Xerém, Duque de Caxias, Rio de Janeiro, 25250-020, Brazil.
authors.forename: Rafael C
authors.initials: RC
authors.lastname: Bernardi
authors.affiliation: Laboratório de Biotecnologia, Diretoria de Programa (DIPRO), Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO) , Av. Nossa Sra das Graças, 50, Prédio 6, Xerém, Duque de Caxias, Rio de Janeiro, 25250-020, Brazil.|Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofísica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro (UFRJ) , Av. Carlos Chagas Filho, 373, Bl. D Sl. 30, Cidade Universitária, Ilha do Fundão, Rio de Janeiro, 21941-902, Brazil.
authors.forename: Pedro G
authors.initials: PG
authors.lastname: Pascutti