Search results for " molecular mechanics"
showing 3 items of 3 documents
The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes
2014
Different force fields and approximate density functional theory were applied in order to study the rotamer space of the telomeric G-quadruplex DNA. While some force fields show an erratic behavior when it comes to the reproduction of the higher-order DNA conformer space, OPLS and MMFF implementations are able to reproduce the experimentally known energy order. The stabilizing effect of the AA (anti−anti) versus SA (syn−anti) conformer is analyzed applying mechanical bond strength descriptors (compliance constants). The fact that we observe the correct energy order using appropriate force fields is in contrast with results previously reported, which suggested the general inappropriateness o…
Spectrophotometric determination of binding constants between some aminocyclodextrins and nitrobenzene derivatives at various pH values
2002
Abstract The inclusion capacity of three modified cyclodextrins—namely mono-(6- N , N -dimethylamino-6-deoxy)- ( 3 ), mono-6-(2-aminoethyl)-amino-6-deoxy- ( 4 ) and mono-6-(2- N , N -dimethylaminoethyl)-amino-6-deoxy- ( 5 ) β-cyclodextrin, with six para -substituted nitrobenzenes ( A – F ) has been investigated at three different pH values. Molecular interactions in inclusion complexes have also been investigated by means of molecular mechanics (MM2/QD) models. The desolvation of the cyclodextrin is the most important factor in determining the binding ability of the various hosts. However, for a given host, electrostatic and van der Waals interactions and the formation of a hydrogen bond be…
Spectrophotometric determinations of binding constants between cyclodextrins and aromatic nitrogen substrates at various pH values
2001
The inclusion capacity of native β-cyclodextrin (1) and mono-(6-amino-6-deoxy)-β-cyclodextrin (2) versus aromatic compounds having a nitro or an amino group or both has been investigated at three different pH values. Molecular interactions in inclusion complexes have also been investigated by means of molecular mechanics (MM2/QD) models. Electrostatic and van der Waals interactions and the formation of a hydrogen bond between the donor amino group and the oxygen atom of the secondary hydroxyl group seem to be the more important contributions in determining complex stability. The inclusion capacity of two different cyclodextrins versus aromatic compounds has been investigated at three differ…