Documents disponibles écrits par cet auteur

Molecular docking simulations for macromolecularly imprinted polymers / David R. Kryscio in Industrial & engineering chemistry research, Vol. 50 N° 24 (Décembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 13877–13884 Titre : Molecular docking simulations for macromolecularly imprinted polymers Type de document : texte imprimé Auteurs : David R. Kryscio, Auteur ; Yue Shi, Auteur ; Pengyu Ren, Auteur Année de publication : 2012 Article en page(s) : pp. 13877–13884 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Macromolecularly  Polymers Résumé : Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the cross-linking of organic monomers in the presence of an analyte. This general procedure is now well developed for small-molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date. We employ molecular docking simulations to investigate the interactions between albumin, a common protein template, and frequently employed ligands used in the literature at the molecular level. Specifically, we determine the most favorable binding sites for these ligands on albumin and determine the types of noncovalent interactions taking place based on the amino acids present near this binding pocket. Our results show that hydrogen-bonding, electrostatic, and hydrophobic interactions occur between amino acid side chains and ligands. Several interactions are also taking place with the polypeptide backbone, potentially disrupting the protein’s secondary structure. We show that several of the ligands preferentially bind to the same sites on the protein, which indicates that if multiple monomers are used during synthesis, then competition for the same amino acids could lead to nonspecific recognition. Both of these results provide rational explanations for the lack of success to date in the field. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie201858n [article] Molecular docking simulations for macromolecularly imprinted polymers [texte imprimé] / David R. Kryscio, Auteur ; Yue Shi, Auteur ; Pengyu Ren, Auteur . - 2012 . - pp. 13877–13884. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 13877–13884 Mots-clés : Macromolecularly  Polymers Résumé : Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the cross-linking of organic monomers in the presence of an analyte. This general procedure is now well developed for small-molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date. We employ molecular docking simulations to investigate the interactions between albumin, a common protein template, and frequently employed ligands used in the literature at the molecular level. Specifically, we determine the most favorable binding sites for these ligands on albumin and determine the types of noncovalent interactions taking place based on the amino acids present near this binding pocket. Our results show that hydrogen-bonding, electrostatic, and hydrophobic interactions occur between amino acid side chains and ligands. Several interactions are also taking place with the polypeptide backbone, potentially disrupting the protein’s secondary structure. We show that several of the ligands preferentially bind to the same sites on the protein, which indicates that if multiple monomers are used during synthesis, then competition for the same amino acids could lead to nonspecific recognition. Both of these results provide rational explanations for the lack of success to date in the field. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie201858n

Perceivable artifacts in compressed video and their relation to video quality / Jun Xia in Signal processing. Image communication, Vol. 24 N° 7 (Août 2009) 

Public ISBD [article]  in Signal processing. Image communication > Vol. 24 N° 7 (Août 2009) . - pp. 548-556 Titre : Perceivable artifacts in compressed video and their relation to video quality Type de document : texte imprimé Auteurs : Jun Xia, Auteur ; Yue Shi, Auteur ; Kees Teunissen, Auteur Article en page(s) : pp. 548-556 Note générale : Electronique Langues : Anglais (eng) Mots-clés : Image  quality  Video  compression  Objective  metric  Compression  artifact Index. décimale : 621.382 Dispositifs électroniques utilisant les effets des corps solides. Dispositifs semi-conducteurs Résumé : Compressed video is degraded in quality due to the introduction of coding artifacts. A two-step subjective experiment was performed to evaluate the most visible artifacts and their relation to video quality for AVS and H.264 compressed video. In the first step, non-expert viewers were requested to score the image quality degradation as a function of compression ratio for various video sequences and to indicate which artifact was perceived during scoring. During the second step, eight trained viewers were asked to score the strength of three artifacts, i.e., blurring, blocking, and color distortion, which were reported as the most perceivable artifacts in the first step of the experiment. The quality performance between AVS and H.264 was also compared. The analysis of covariance indicated that the quality performance between AVS and H.264 was very close. A linear regression analysis showed that for the CIF videos 96% of the variance in quality degradation could be predicted by linearly combining the normalized strengths of the three most visible artifacts. DEWEY : 361.382 ISSN : 0923-5965 En ligne : http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235640%23 [...] [article] Perceivable artifacts in compressed video and their relation to video quality [texte imprimé] / Jun Xia, Auteur ; Yue Shi, Auteur ; Kees Teunissen, Auteur . - pp. 548-556. Electronique Langues : Anglais (eng) in Signal processing. Image communication > Vol. 24 N° 7 (Août 2009) . - pp. 548-556 Mots-clés : Image  quality  Video  compression  Objective  metric  Compression  artifact Index. décimale : 621.382 Dispositifs électroniques utilisant les effets des corps solides. Dispositifs semi-conducteurs Résumé : Compressed video is degraded in quality due to the introduction of coding artifacts. A two-step subjective experiment was performed to evaluate the most visible artifacts and their relation to video quality for AVS and H.264 compressed video. In the first step, non-expert viewers were requested to score the image quality degradation as a function of compression ratio for various video sequences and to indicate which artifact was perceived during scoring. During the second step, eight trained viewers were asked to score the strength of three artifacts, i.e., blurring, blocking, and color distortion, which were reported as the most perceivable artifacts in the first step of the experiment. The quality performance between AVS and H.264 was also compared. The analysis of covariance indicated that the quality performance between AVS and H.264 was very close. A linear regression analysis showed that for the CIF videos 96% of the variance in quality degradation could be predicted by linearly combining the normalized strengths of the three most visible artifacts. DEWEY : 361.382 ISSN : 0923-5965 En ligne : http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235640%23 [...]