A substructure isomorphism matrix n x p contains binary elements describing which of the given p query structures (substructures) are part of the given n target structures (molecular structures). Such a matrix can be used to investigate the diversity of the target structures and allows the characterization and comparison of structural libraries. A quadratic substructure isomorphism matrix n x n...

α-Cyano-4-hydroxycinnamic acid (CHCA), an organic matrix molecule for matrix-assisted laser desorption/ionization mass spectrometry, was adsorbed to NH4 (+)-type zeolite surface, and this new matrix was used for the detection of low-molecular-weight compounds. It was found that this matrix could simplify the mass spectrum in the low-molecular-weight region and prevent interference from fragment...

The effect of the dynamic molecular rearrangements leading to compositional segregation is revealed in coarse-grained molecular dynamics simulations of short pulse laser interaction with a polymer solution in a volatile matrix. An internal release of matrix vapor at the onset of the explosive boiling of the overheated liquid is capable of pushing polymer molecules to the outskirts of a transien...

Dispersing nanoparticles in a polymer matrix is intrinsically challenging because of unfavorable entropic interactions between the matrix and the nanoparticle. Similar to suspensions of larger colloidal particles, it has been found that thermodynamically stable dispersions of nanoparticles can be achieved in polymer matrices when the nanoparticles are decorated with dense layers of polymer teth...

A molecular similarity measure has been developed using molecular topological graphs and atomic partial charges. Two kinds of topological graphs were used. One is the ordinary adjacency matrix and the other is a matrix which represents the minimum path length between two atoms of the molecule. The ordinary adjacency matrix is suitable to compare the local structures of molecules such as functio...

Abstract The interfacial interaction between the main oxidant filler ammonium perchlorate (AP) and hydroxyl-terminated polybutadiene (HTPB) matrix in AP/HTPB propellants were studied via an all-atom molecular dynamics simulation. results of simulation showed effects microscopic cross-linked structure matrix, stretching rate during uniaxial stretching, contact area on mechanical properties, such...