Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Gabriel Eloy Aguilar-Pineda"'
Publikováno v:
Physical biology. 18(6)
In this work we use a Discrete Markov Chain (DMC) approach combined with network centrality measures to identify and predict the location of active sites in globular proteins. To accomplish this, we use a three-dimensional network of protein Cα atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6663f65cc0c0662e27f801e0a22e88e1
https://pubmed.ncbi.nlm.nih.gov/34433159
https://pubmed.ncbi.nlm.nih.gov/34433159
Autor:
G. Arlette Méndez-Maldonado, Frank José Salas, José Alejandre, Hector Dominguez, Edgar Núñez-Rojas, Gabriel Eloy Aguilar-Pineda
Publikováno v:
Journal of Chemical Theory and Computation. 11:683-693
A new strategy to develop force fields for molecular fluids is presented. The intermolecular parameters are fitted to reproduce experimental values of target properties at ambient conditions and also the critical temperature. The partial charges are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccbf6fd7dd369e959176ec0d3b423fff
https://doi.org/10.1021/ct500853q
https://doi.org/10.1021/ct500853q
Publikováno v:
International Journal of Statistical Mechanics. 2014:1-11
Temperature and chemically induced denaturation comprise two of the most characteristic mechanisms to achieve the passage from the native state N to any of the unstructured states Dj in the denatured ensemble in proteins and peptides. In this work we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03472f759888f9b47900f48e6afa303b
https://doi.org/10.1155/2014/439891
https://doi.org/10.1155/2014/439891
Publikováno v:
The Journal of Physical Chemistry B. 111:2033-2044
Electrolytes confined by spherical, cylindrical, and slit-like charged nanopores are studied. Results for ionic distribution profiles, pressures of the confined fluid, and absorption isotherms are obtained through the hypernetted chain/mean spherical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdf3d548600cf4cd2089959d28d08a8e
https://doi.org/10.1021/jp066946y
https://doi.org/10.1021/jp066946y
Publikováno v:
Journal of colloid and interface science. 295(1)
The modified Gouy–Chapman (MGC) theory has been used to study the electrical double layer near two charged plates immersed in a model electrolyte. The effects of assigning to the cations and anions different distances of closest approach to the cha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed4227f5524966111bee534b9f56767f
https://pubmed.ncbi.nlm.nih.gov/16168434
https://pubmed.ncbi.nlm.nih.gov/16168434
