Parâmetros de carga para o campo de força e análise estrutural do aminoesteróide esqualamina
作者： Jéferson Segalin
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摘要: Squalamine, initially isolated from Squalus acanthias shark, is an aminosterol promising in the development of new drugs, such as antibiotics, agents for treatment several kinds cancer and retina macular degeneration. The aim subject this work to propose atomic charge set be used force field by Molecular Dynamics simulations molecule. Using structures generated Dynamic, charges were obtained quantum calculations, with electrostatic potential methodology ChelpG. According structural analysis, molecule was revealed it has a ring shape vaccum, whereas fisiological environment its conformation changes linear form. results are supported analysis hydrogen bonds, Radial Distribution Function (RDF) Root Mean Square Deviation (RMSD).
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