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Similarities and differences of serotonin and its precursors in their interactions with model membranes studied by molecular dynamics simulation
Abstract In this work, we report a molecular dynamics (MD) simulations study of relevant biological molecules as serotonin (neutral and protonated) and its precursors, tryptophan andExpand
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Non-inclusion complexes between riboflavin and cyclodextrins.
OBJECTIVES To investigate the molecular interaction between β-cyclodextrin (βCD) or hydroxypropyl-β-cyclodextrin (HPβCD) and riboflavin (RF), and to test the anticancer potential of theseExpand
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Interactions of chlorpromazine with phospholipid monolayers: effects of the ionization state of the drug.
Molecular dynamics simulations have been performed to investigate the interactions between chlorpromazine (CPZ) and Langmuir monolayers of the zwitterionic dipalmitoylphosphatidylcholine (DPPC) andExpand
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Concentration effects of volatile anesthetics on the properties of model membranes: a coarse-grain approach.
To gain insights into the molecular level mechanism of drug action at the membrane site, we have carried out extensive molecular dynamics simulations of a model membrane in the presence of a volatileExpand
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Molecular dynamics simulations of neutral chlorpromazine in zwitterionic phospholipid monolayers.
Molecular dynamics simulations have been performed to investigate the interactions between chlorpromazine (CPZ), a neuroleptic drug used in the treatment of psychiatric disorders, andExpand
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Liposome-prilocaine interaction mapping evaluated through STD NMR and molecular dynamics simulations.
We have examined the interaction of the neutral and protonated species of the local anesthetic prilocaine (PLC) with phosphatidylcholine (PC) bilayers combining experimental ((1)H NMR) andExpand
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The electronic structure of nitrogen-containing diamondlike films prepared by sputtering was determined by photoelectron spectroscopy. The $\mathrm{N}1s$ core-level spectra are constituted by twoExpand
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Concentration effects of sumatriptan on the properties of model membranes by molecular dynamics simulations
In this work, we report a molecular dynamics simulations study of protonated sumatriptan (pSMT) in a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline at the fluidExpand
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CHARMM-Based Parameterization of Neutral Articaine—A Widely Used Local Anesthetic
ABSTRACT: We present a set of CHARMM-based parameters of molecularmechanics force field for neutral articaine (ATC), a potent and widely used localanesthetic in medical and dental applications.Expand
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Distribution of Neutral Prilocaine in a Phospholipid Bilayer: Insights From Molecular Dynamics Simulations
In this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), an amine-amide local anesthetic, in a hydrated liquid crystal bilayer ofExpand
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