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Fil: Gonzalez, Mariana Selena. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Medicina Experimental; Argentina. Fil: Gonzalez, Mariana Selena. Academia Nacional de Medicina de Buenos Aires. In...

Fil: Alfonso Hernández, Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Las simulaciones de dinámica molecular no adiabática resultan una herramienta indispensable en el estudio de los ...

Microglia–neuron interaction is a complex process involving a plethora of ligands and receptors. The outcome of this intricate process will depend on the prevailing signals (i.e., whether the microglial cells will prod...

In our study, we designed forty-one caffeine analogs with the aim of improving the modulation of acetylcholinesterase (AchE, PDBid: 4EY7) and activating the neuronal nicotinic acetylcholine receptor (α7-nAchR, PDBid: 7E...

Lipossomas (LP) são sistemas coloidais capazes de compartimentalizar fármacos com o objetivo de melhorar a atividade biológica, diminuir a toxicidade potencial e obter efeito prolongado. Nesse trabalho foi discutido o...

En este trabajo presentamos un estudio conformacional comparativo empleando diferentes métodos de cálculo en algunas moléculas de interés farmacológico: histamina, α(R), β(S) dimetilhistamina y anfetamina. En este...

Neospora caninum causes significant global economic losses due to abortions in cattle. Immunosuppression induced by viral infection worsens neosporosis. However, the innate immune mechanisms in N. caninum and BoAHV-1 co-...

El poliestireno (PS) y las poliolefinas (PO) tales como el polietileno (PE) y el polipropileno (PP), son componentes mayoritarios de los residuos plásticos urbanos. Reciclarlos conjuntamente, evitando la separación pre...

Cylin dependent kinases (CDKs) have emerged as novel mechanistic target due to their direct involvement in underlying genetic changes during the cancerous state. In order to identify the essential physiochemical paramete...

Propranolol-HCl (PPN-HCl) is a non selective β-adrenergic blocker widely used in therapeutics. Nevertheless, their physicochemical properties in aqueous media have not been adequately studied. In this context, by usin...

Examination of nature's favorite molecules reveals a striking preference for making carbon-heteroatom bonds over carbon-carbon bonds-surely no surprise given that carbon dioxide is nature's starting material and that mos...

The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and a...

We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharma...

Multilayer films of organic compounds on solid surfaces have been studied for more than 60 years because they allow fabrication of multicomposite molecular assemblies of tailored architecture. However, both the Langmuir-...

The Gene Expression Omnibus (GEO) project was initiated in response to the growing demand for a public repository for high-throughput gene expression data. GEO provides a flexible and open design that facilitates submiss...

BACKGROUND: Pulmonary endothelial injury is a critical process in the pathogenesis of acute lung injury (ALI) during sepsis. Heat shock protein A12B (HSPA12B) is mainly expressed in endothelial cells and protects against...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

Part 1 From molecular to supramolecular chemistry: concepts and language of supramolecular chemistry. Part 2 Molecular recognition: recognition, information, complementarity molecular receptors - design principles spheri...

Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ geometry, size, and functionality can be va...

A fluid mosaic model is presented for the gross organization and structure of the proteins and lipids of biological membranes. The model is consistent with the restrictions imposed by thermodynamics. In this model, the p...

The use of avidin-biotin interaction in immunoenzymatic techniques provides a simple and sensitive method to localize antigens in formalin-fixed tissues. Among the several staining procedures available, the ABC method, w...