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Molecular modeling and structural analysis of some tetrahydroindazole and cyclopentanepyrazole derivatives as COX-2 inhibitors
(Elsevier B.V., 2022-02)
In an attempt to rationalize the search for new potential anti-inflammatory compounds on the COX-2 enzyme, we carried out an in silico protocol that successfully combines the prediction of physicochemical and pharmacokinetic ...
Insights into Early Steps of Decanoic Acid Self-Assemblies under Prebiotic Temperatures Using Molecular Dynamics Simulations
(MDPI, 2023-04)
The origin of life possibly required processes in confined systems that facilitated simple chemical reactions and other more complex reactions impossible to achieve under the condition of infinite dilution. In this context, ...
Consistent Principal Component Modes from Molecular Dynamics Simulations of Proteins
(American Chemical Society, 2017-04)
Principal component analysis is a technique widely used for studying the movements of proteins using data collected from molecular dynamics simulations. In spite of its extensive use, the technique has a serious drawback: ...
Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
(Amer Inst PhysicsMelvilleEUA, 2008)
Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials
(Amer Inst PhysicsWoodbury, 1997)
Fator de compressibilidade de um fluido bidimensional
(Sociedade Brasileira de Física, 2021-11-22)
Computer simulations play an important role in science and technology and have become a great teaching tool. In order to contribute to the field of computer simulation teaching applied to condensed matter, this work aims ...
Anti-CD19 CAR-T engineering through Molecular Dynamics Simulation
(Fiocruz/Instituto de Tecnologia em Imunobiológicos, 2019)
The insecticide fipronil affects the physical properties of model membranes: A combined experimental and molecular dynamics simulations study in Langmuir monolayers
(Elsevier Science, 2020-10-01)
Fipronil is a widely used commercial insecticide whose action mechanism consists in blocking the influx of chloride ions through the γ-aminobutyric acid type A receptor (GABAA-R), an integral membrane protein. The present ...