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NMR and theoretical study of the (C=O)-N rotational barrier in the isomers cis- and trans-2-N,N-dimethylaminecyclohexyl 1-N,N '-dimethylcarbamate
(Elsevier Science BvAmsterdamHolanda, 2005)
Ab initio protein folding simulations using atomic burials as informational intermediates between sequence and structure
(Wiley-Blackwell, 2014-07-01)
The three-dimensional structure of proteins is determined by their linear amino acid sequences but decipherment of the underlying protein folding code has remained elusive. Recent studies have suggested that burials, as ...
Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction
(2021-01-14)
Here, we demonstrate the feasibility of hybrid computational methods to predict the homogeneous electron exchange between the ferrocene and its oxidized (ferrocenium) state. The free energy for ferrocene oxidation was ...
Atomistic molecular dynamics study of interface formation: Al on poly(p-phenylene vinylene)
(AMER PHYSICAL SOC, 2008)
We model interface formation by metal deposition on the conjugated polymer poly-para-phenylene vinylene, studying direct aluminum and layered aluminum-calcium structures Al/PPV and Al/Ca/PPV. To do that we use classical ...
Classical simulation of deposition of thiophene oligomers on TiO(2)-anatase: Relevance of long-range electrostatic interactions
(ELSEVIER SCIENCE SA, 2009)
We performed classical molecular dynamics simulations of the vapor-deposition of alpha-T4 oligomers on the TiO(2)-anatase (101) surface, comparing different sets of charges associated with the atoms of the model. The ...
Computer simulation study of amorphous compounds: structural and vibrational properties
(SPRINGER, 2010-05-15)
Molecular dynamic (MD) simulations, both
classical and ab initio, of amorphous GeO2 (germania),
Al2O3 (alumina), and CdTeO compounds are presented.
We focus our attention on the structural and vibrational
properties, ...
The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors
(Elsevier Science, 2017-04)
The results reported here indicate that the electron density obtained from a QTAIM analysis is an excellent descriptor of molecular interactions that stabilize and destabilize the formation of the ligand-receptor (L-R) ...
Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration
(American Chemical Society, 2013-06)
A molecular modeling study on dihydrofolate reductase (DHFR) inhibitors was carried out. By combining molecular dynamics simulations with semiempirical (PM6), ab initio, and density functional theory (DFT) calculations, a ...