Interactions of human butyrylcholinesterase with phenylvalerate and acetylthiocholine as substrates and inhibitors: kinetic and molecular modeling approaches

Butyrylcholinesterase identification in a phenylvalerate esterase-enriched fraction sensitive to low mipafox concentrations in chicken brain

(2016) Iris Mangas et al.   ARCHIVES OF TOXICOLOGY

Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase fromYersinia pestis

(2016) Leonardo da Costa Bastos et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Recent Progress of Molecular Docking Simulations Applied to Development of Drugs

(2013) Linus Santana Azevedo et al.   Current Bioinformatics

Importance of Polar Solvation and Configurational Entropy for Design of Antiretroviral Drugs Targeting HIV-1 Protease

(2013) Parimal Kar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Phenylmethylsulfonyl Fluoride, a Potentiator of Neuropathy, Alters the Interaction of Organophosphorus Compounds with Soluble Brain Esterases

(2012) Iris Mangas et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Kinetics of the inhibitory interaction of organophosphorus neuropathy inducers and non-inducers in soluble esterases in the avian nervous system

(2011) Iris Mangas et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Pleiotropic mechanisms facilitated by resveratrol and its metabolites

(2010) Barbara Calamini et al.   BIOCHEMICAL JOURNAL

Inhibition with Spontaneous Reactivation of Carboxyl Esterases by Organophosphorus Compounds: Paraoxon as a Model

(2010) Jorge Estévez et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Interaction study of two diterpenes, cryptotanshinone and dihydrotanshinone, to human acetylcholinesterase and butyrylcholinesterase by molecular docking and kinetic analysis

(2010) Kelvin Kin-Kwan Wong et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Inhibition with spontaneous reactivation and the “ongoing inhibition” effect of esterases by biotinylated organophosphorus compounds: S9B as a model

(2010) Jorge Estévez et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Advances and Challenges in Protein-Ligand Docking

(2010) Sheng-You Huang et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Why acetylcholinesterase reactivators do not work in butyrylcholinesterase

(2009) Jiří Wiesner et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation