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Electronic structure and molecular properties of the heptacyanorhenate [Re(CN)(7)](3-) and [Re(CN)(7)](4-) complexes
(AMER CHEMICAL SOC, 2006-06-26)
We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)(7)](3-) and Re(CN)(7)(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
Ab initio molecular dynamics study of amorphous CdTeOx alloys: Structural properties
(2009)
The structural short-range order of amorphous compounds with the composition CdTeOx a-CdTeOx is
investigated by means of ab initio molecular dynamics. The interatomic forces have been calculated using a
plane-wave ...
Insights of asphaltene aggregation mechanism from molecular dynamics simulation
(Universidad Nacional de Colombia (Sede Medellín). Facultad de Minas., 2015-01-01)
Asphaltene aggregation process was studied using molecular dynamics techniques. Four different structures were used. The first three molecules have a continental structure, with condensed aromatic cores, while the forth ...
Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties
(Int Union Crystallography, 2016)
Calreticulin (CRT) is a multifaceted protein, initially discovered as an endoplasmic reticulum (ER) chaperone protein, that is essential in calcium metabolism. Various implications in cancer, early development and immunology ...
Influence of ligand structure and molecular geometry on the properties of d(6) polypyridinic transition metal complexes
(ELSEVIER, 2006-07-11)
Different strategies to improve the excited state properties of polypyridinic complexes by varying ligand structure and molecular geometry are described. Bidentate and tetradentate ligands based on fragments as ...
Effects of zinc on structural characteristics of proteoglycans synthesized by proliferating and hypertrophic chondrocytes in culture
(1996)
Zinc (Zn) supplementation has been shown to stimulate longitudinal growth under marginal nutritional status. The mechanisms by which Zn stimulates longitudinal growth are still unknown. We have previously investigated the ...
Interdomain Contacts Control Native State Switching of RfaH on a Dual-Funneled Landscape
(Public Library Science, 2015)
RfaH is a virulence factor from Escherichia coli whose C-terminal domain (CTD) undergoes a dramatic alpha-to-beta conformational transformation. The CTD in its alpha-helical fold is stabilized by interactions with the ...
Bis(2,6-diamino-1H-purin-3-ium) di-mu-croconato-kappa(3) O,O ':O '';kappa(3) O:O ',O ''-bis[tetraaqua(croconato-kappa(2)O,O ')-neodymium(III)]
(WILEY-BLACKWELL PUBLISHING, 2011-01)
The structure of the ionic title compound, (C(5)H(7)N(6))(2)[Nd(2)(C(5)O(5))(4)(H(2)O)(8)], consists of anionic dimers built around an inversion centre and is made up of an NdIII cation, two croconate (croco) dianions and ...
Structural antitumoral activity relationships of synthetic chalcones
(2009)
Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2'-hydroxychalcones resulted in apoptosis induction ...
The molecular basis of infections associated to orthopedic implants Bases moleculares de la infección asociada a implantes ortopédicos
(Sociedad Chilena de Infectologia, 2014)
Infections associated with the use of orthopedic implants are still the major complication associated with these devices and an unsolved challenge. The frequency of infection associated with orthopedic implant is relatively ...