Mechanical Solvation Dynamics
Mostrando 1-4 de 4 artigos, teses e dissertações.
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1. Influência de parâmetros moleculares em funções de correlação temporal na dinâmica de solvatação mecânica / Influence of molecular parameters on time correlations functions of mechanical solvation dynamics
No presente trabalho descrevemos nossos resultados relativos à investigação da dinâmica de solvatação mecânica por meio de simulações por dinâmica molecular, respeitando o regime da resposta linear, em sistemas-modelo de argônio líquido com um soluto monoatômico ou diatômico dissolvido. Estudamos sistematicamente a influência dos parâmetros m
Publicado em: 2007
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2. Electronic properties of homogeneos liquids / "Propriedades eletrônicas de líquidos homogêneos"
The study of the electrostatic polarization in homogeneous liquids is crucial to the understanding of thermodynamic and solvation properties. These polarization effects are also important to study molecular dynamics of chemical reactions, conformations (such as proteins), and solvent environment (solvatocromism and NMR). In this dissertation, the variation o
Publicado em: 2006
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3. Re-examination of the intrinsic, dynamic and hydration properties of phosphoramidate DNA
Intrinsic energetic and solvation factors contributing to the unusual structural and biochemical properties of N3′-phosphoramidate DNA analogs have been re-examined using a combination of quantum mechanical and molecular dynamics methods. Evaluation of the impact of the N3′-H substitution was performed via comparison of N3′-phosphoramidate DNA st
Oxford University Press.
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4. Local conformational variations observed in B-DNA crystals do not improve base stacking: computational analysis of base stacking in a d(CATGGGCCCATG)2 B↔A intermediate crystal structure
The crystal structure of d(CATGGGCCCATG)2 shows unique stacking patterns of a stable B↔A-DNA intermediate. We evaluated intrinsic base stacking energies in this crystal structure using an ab initio quantum mechanical method. We found that all crystal base pair steps have stacking energies close to their values in the standard and crystal B-DNA geometries.
Oxford University Press.