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Minimal Molecular Models for the Study of Nanostructures
(AMER SCIENTIFIC PUBLISHERS, 2009-06)
The existence of a minimal molecular model to represent some electronic properties of nanostructures
is analyzed for several kinds of nanotubes and graphene surfaces by using the Extended
Hückel Theory. It is shown that ...
Host-guest interaction between new nitrooxoisoaporphine and β-cyclodextrins: Synthesis, electrochemical, electron spin resonance and molecular modeling studies
(2013)
A new nitrooxoisoaporphine derivative was synthetized and characterized by cyclic voltammetry and electron spin resonance. Its aqueous solubility was improved by complexes formation with β-cyclodextrin, heptakis(2,6-di-O- ...
A model of complete random molecular evolution by recurrent mutation
(1996)
A model for random molecular evolution based on recurrent mutation is proposed. Recurrent mutation replaces completely any original base in a nucleotidic site. This occurs if more than four times the number of reproductive ...
Normal coordinates analysis for the M(NH3)42+ complex ions in D4h and Td symmetries. Simplified molecular models
(1986)
A normal coordinates analysis for the M(NH3)42+ complex ions iN Td symmetry (M = Zn, Cd, Co) and in D4h symmetry (M = Cu, Pd, Pt) has been undertaken on the basis of a General Valence Force Field (GVFF), using simplified ...
Molecular modeling of the α9α10 nicotinic acetylcholine receptor subtype
(2009)
This study reports the comparative molecular modeling, docking and dynamic simulations of human α9α10 nicotinic acetylcholine receptors complexed with acetylcholine, nicotine and α-conotoxin RgIA, using as templates the ...
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
(Springer, 2015)
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights ...
Lewis Molecular Acidity of Ionic Liquids from Empirical Energy− Density Models
(American Chemical Society, 2013)
Two complementary models of Lewis molecular acidity are
introduced and tested in a wide series of 45 room temperature ionic liquids
(RTIL). They are defined in the context of the conceptual density functional
theory. ...
Gene and cell therapy on the acquisition and relapse-like binge drinking in a model of alcoholism: translational options
(Nature Publishing Group, 2019)
Studies reviewed show that lentiviral gene therapy directed either at inhibiting the synthesis of brain acetaldehyde generated from ethanol or at degrading brain acetaldehyde fully prevent ethanol intake by rats bred for ...
Molecular modeling of salsolinol, a full Gi protein agonist of the μ-opioid receptor, within the receptor binding site
(Blackwell Publishing Ltd, 2019)
(R/S)-Salsolinol is a full agonist of the μ-opioid receptor (μOR) Gi protein pathway via its (S)-enantiomer and is functionally selective as it does not promote β-arrestin recruitment. Compared to (S)-salsolinol, the ...
The importance of choosing a preclinical model that reflects what happens in Parkinson's disease
(Elsevier Ltd, 2019)
One of the major problems in the translation of successful preclinical results to clinical studies and new therapies in Parkinson's disease is the use of preclinical models based on exogenous neurotoxins that do not replicate ...