Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations

Journal of Molecular Graphics and Modelling

Volumn 39, Issue , 2013, Pages 71-78

  Caballero, Julio ^a   Poblete, Horacio ^a   Navarro, Cristell ^a   Alzate Morales, Jans H ^a  

^a UNIVERSIDAD DE TALCA   (Chile)

Author keywords

Dendrimer; Molecular dynamics; Nicotinic acid; PAMAM

Indexed keywords

ADAPTIVE BIASING; BINDING MODES; ENERGY MINIMA; ENERGY PROFILE; MD SIMULATION; METHYLENE GROUPS; MOLECULAR DYNAMICS SIMULATIONS; NH GROUPS; NICOTINIC ACID; PAMAM; POLY(AMIDO AMINE); POLYAMIDOAMINE DENDRIMERS; PROTONATED; PYRIDINE RINGS; STRUCTURAL STABILITIES; TERTIARY AMINE GROUPS; VAN DER WAALS INTERACTIONS;

AMIDES; BINDING ENERGY; DENDRIMERS; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MONOMERS; ORGANIC COMPOUNDS; STABILITY; VAN DER WAALS FORCES;

ASSOCIATION REACTIONS;

AMINE; NICOTINIC ACID; POLYAMIDOAMINE;

ARTICLE; CHEMICAL BINDING; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; ENERGY; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DYNAMICS; PH; PRIORITY JOURNAL; PROTON TRANSPORT; SIMULATION;

DENDRIMERS; HYDROGEN-ION CONCENTRATION; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; NIACIN; POLYAMINES;

EID: 84870700252     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.11.003     Document Type: Article

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