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Mostrando publicaciones 1-7 de 7
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A study of the cis–trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone
(2019)The current work provides a study on the cis–trans isomerization behaviour of N-alkylated peptides decorated with phosphonate ester groups. A Ugi four-component reaction was chosen for the synthesis of N-alkylated peptides, ...
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BitClust: fast geometrical clustering of long molecular dynamics simulations
(2020)The growing computational capacity allows the investigation of large biomolecular systems by increasingly extensive molecular dynamics simulations. The resulting huge trajectories demand efficient partition methods to ...
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Chlorogenic acid inhibits human platelet activation and thrombus formation
Rojas, Armando
; ; ; ; (2014)
Background: Chlorogenic acid is a potent phenolic antioxidant. However, its effect on platelet aggregation, a critical factor in arterial thrombosis, remains unclear. Consequently, chlorogenic acid-action mechanisms in ...
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MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics
(2022)Motivation The term clustering designates a comprehensive family of unsupervised learning methods allowing to group similar elements into sets called clusters. Geometrical clustering of molecular dynamics (MD) trajectories ...
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Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins
(2020)Evaluating the availability of molecular oxygen (O2 ) and energy of excited states in the retinal binding site of rhodopsin is a crucial challenging first step to understand photosensitizing reactions in wild-type (WT) and ...
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On the nature of the enzyme–substrate complex and the reaction mechanism in human Arginase I. A combined molecular dynamics and QM/MM study
(2020)We present here a complete detailed theoretical analysis of l-arginine hydrolysis catalyzed by human arginase I (HARGI). Our study combines classical molecular dynamics (MD) simulations of different models for the ...
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Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt
(2019)The crystal structure of the salt produced by the reaction of pyrimethamine (an antimalarial drug) with 2-hydroxy-3,5-dinitrobenzoic acid [systematic name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy- ...