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Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

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...

Materias / palabras clave: Computational biology; Computer science; Bioinformatics; Biology

Computational properties of use of biological organisms or to the construction of computers can emerge as collective properties of systems having a large number of simple equivalent components (or neurons). The physical ...

Materias / palabras clave: Surface tension; Curvature; Capillary surface; Surface (topology); Mechanics; Transition point; Point (geometry); Classical mechanics; Mathematics; Geometry; Physics; Statistical physics

Homology modelling has matured into an important technique in structural biology, significantly contributing to narrowing the gap between known protein sequences and experimentally determined structures. Fully automated ...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...

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 caret package, short for classification and regression training, contains numerous tools for developing predictive models using the rich set of models available in R. The package focuses on simplifying model training...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

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...

We develop a face recognition algorithm which is insensitive to large variation in lighting direction and facial expression. Taking a pattern classification approach, we consider each pixel in an image as a coordinate in...

Variable selection is fundamental to high-dimensional statistical modeling, including nonparametric regression. Many approaches in use are stepwise selection procedures, which can be computationally expensive and ignore ...

Materias / palabras clave: computational engineering, physical modeling, civil engineering, mechanical engineering, materials science, simulation; Technology: Electrical engineering. Electronics. Nuclear engineering: Electronics: Computer engineer...

Materias / palabras clave: numerical methods, computational mathematics, computer networks, computational modeling, computational methodology, computational simulation; Science: Mathematics

Materias / palabras clave: materials modeling and theory, novel materials, computational methods, theoretical simulation; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of...

Materias / palabras clave: computational mechanics, numerical analysis, engineering simulation, complex models; Technology: Engineering (General). Civil engineering (General): Mechanics of engineering. Applied mechanics; Technology: Engineering (G...

Materias / palabras clave: bioinformatics, mathematical modeling, computer-aided decision making, medical informatics; Science: Biology (General)

Materias / palabras clave: artificial intelligence, machine learning, computer science, modeling, data mining, software; Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software