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Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of th...

Multi-objective evolutionary algorithms (MOEAs) that use non-dominated sorting and sharing have been criticized mainly for: (1) their O(MN/sup 3/) computational complexity (where M is the number of objectives and N is th...

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, origi...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

A new method called the neighbor-joining method is proposed for reconstructing phylogenetic trees from evolutionary distance data. The principle of this method is to find pairs of operational taxonomic units (OTUs [= nei...

Designing complex, dynamic yet multi-functional materials and devices is challenging because the design spaces for these materials have numerous interdependent and often conflicting constraints. Taking inspiration from a...

Bayesian Data Analysis describes how to conceptualize, perform, and critique statistical analyses from a Bayesian perspective. Using examples largely from the authors' own experiences, the book focuses on modern computat...

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: mathematics, statistics, data analysis, operational research, actuarial statistics, simulation; Social Sciences: Statistics; Science: Mathematics; Technology: Electrical engineering. Electronics. Nuclear engineering: Ele...

Materias / palabras clave: modeling, algorithms, simulations, software; Science: Mathematics: Instruments and machines: Electronic computers. Computer science

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

Materias / palabras clave: modeling and simulation, mathematical physics, computer science; Science: Mathematics: Instruments and machines: Electronic computers. Computer science

Materias / palabras clave: computer simulation, computational methods, process control, instrumentation, multiscale experiments; Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software

Materias / palabras clave: mathematical modeling, computation methods, applied mathematics, computational biology, econophysics, numerical simulation; Technology: Technology (General): Industrial engineering. Management engineering: Applied mathem...

Materias / palabras clave: artificial intelligence, computational simulation, complex systems, intelligent data analytics; Science: Mathematics: Instruments and machines: Electronic computers. Computer science; Technology: Technology (General): In...