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In recent years there has been much focus on the use of single nucleotide polymorphism (SNP) fine genome mapping to identify causative mutations for traits of interest; however, many studies focus only on the marginal ef...

Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/...

It is a fact that gaming technology is a state-of-the-art tool for military training, not only in low level simulations, e.g. flight training simulations, but also for strategic and tactical training. It is also a fact t...

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

Neste estudo, a experimentação e a modelagem hidrológica de eventos de precipitação transformada em escoamento superficial em sistemas naturais de floresta são investigadas, contemplando os seguintes tratamentos: c...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

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...

The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations func...

The widely used CHARMM additive all-atom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drug-like molecules is pr...