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BACKGROUND: A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de fa...

Materias / palabras clave: Hierarchy; Scaling; Eigenvalues and eigenvectors; Pairwise comparison; Consistency (knowledge bases); Matrix (chemical analysis); Mathematics; Scale (ratio); Multidimensional scaling; Measure (data warehouse); Representa...

This paper describes various components of the macromolecular crystallographic refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 utilizes different likelihood functions depending on the ...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing...

Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ geometry, size, and functionality can be va...

Nanomaterials are engineered structures with at least one dimension of 100 nanometers or less. These materials are increasingly being used for commercial purposes such as fillers, opacifiers, catalysts, semiconductors, c...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

The energy costs associated with separating tightly bound excitons (photoinduced electron-hole pairs) and extracting free charges from highly disordered low-mobility networks represent fundamental losses for many low-cos...

Multilayer films of organic compounds on solid surfaces have been studied for more than 60 years because they allow fabrication of multicomposite molecular assemblies of tailored architecture. However, both the Langmuir-...

Adsorptive separation is very important in industry. Generally, the process uses porous solid materials such as zeolites, activated carbons, or silica gels as adsorbents. With an ever increasing need for a more efficient...

Use of amphiphilic triblock copolymers to direct the organization of polymerizing silica species has resulted in the preparation of well-ordered hexagonal mesoporous silica structures (SBA-15) with uniform pore sizes up ...

The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room...

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be th...

Abstract: We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecule...

The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and a...

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the v...

Materias / palabras clave: atomic structures, chemical structures, crystal structures, nanostructures, mesostructures, microstructures; Science: Physics; Science: Chemistry

Materias / palabras clave: textile engineering, textile life cycle, fibre-based structures, fibrous structures, fabrics, fibre; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechan...

Materias / palabras clave: soft matter, nanomaterials, thin films surfaces & interfaces, inorganic structures, biomaterials; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics...

Materias / palabras clave: plant protection, food science and technology, agricultural economics, field crops, agricultural structures and irrigation, agricultural machinery; Agriculture: Agriculture (General); Technology: Chemical technology: Foo...