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Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H(3) receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO)(More)
The electronic and structural properties of retinal and four analogs were studied using semiempirical, ab initio Hartree-Fock, and density functional theory methods with the aim to evaluate the effects caused by some structural modifications in the ring bound to the polyenic chain and compared with the all-E-trans-retinal molecule. Therefore, some(More)
Chiral molecules need special attention in drug design. In this sense, the R and S configurations of a series of thirty-four amphetamines were evaluated by quantitative structure-activity relationship (QSAR). This class of compounds has antidepressant, anti-Parkinson and anti-Alzheimer effects against the enzyme monoamine oxidase A (MAO A). A set of(More)
We performed a series of molecular dynamics simulations of an N,N'-di-n-butyl-3,4:9,10-perylene tetracarboxydiimide (BuPTCD) Langmuir film. The film was studied at three surface areas (0.38, 0.40, and 0.45 nm2 molecule(-1)) using model systems consisting of one BuPTCD monolayer on each side of a 6.0-nm-thick water slab. On the basis of geometrical reasoning(More)
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