the scientific simulation, molecular modeling, and data analysis software directory

Category: SimuNews

Genetic code reading and computational biology

What can we expect from the relationship between genetic code reading and computational biology? Computational biology as a relatively new interdiscipline was practically created through an ambitious project focused on revealing DNA sequences and deciphering the human genome. Today this interdiscipline is a must in the development of biochemistry and medicine and especially in the new, […]

Automated materials simulation management

Automated Interactive Infrastructure and Database for Computational Science

Why an automated materials simulation management? Most of the scientific simulations, especially those involving atomistic and electronic structure calculations usually remotely run on a HPC cluster. However, the necessary steps until one finally gives the execute/run command or submits the job (which will not stay too much in the queue) through the so-called batch job […]

Simulation of photonic bandgap materials

Is simulation of novel photonic bandgap materials possible? New findings by researchers at the University of Michigan, published in a study entitled “Computational self-assembly of a one-component icosahedral quasicrystal” show that it is. The material predicted by the group is the most complicated crystal structure ever produced during a computer simulation. Quasicrystals, as their names […]

Zeolites as building blocks in biofuel synthesis

biofuel synthesis

Biofuel synthesis aided by computer simulations? The research for novel materials in biofuel synthesis and process development could get a boost from computer based predictive materials modeling. A recent study published in the prestigious scientific journal Nature Communications reveals that using high-throughput screening and powerful high performance computers new materials can be identified for separation […]

Novel antibiotics design using your own laptop?

New class of antibiotics design using your own laptop or home desktop? Is this really possible? At some point you all heard about or remember SETI (Search for Extraterrestrial Intelligence), a project born part of a goal to detect extraterrestrial life in our vast Universe. Radio SETI uses radio telescopes to capture narrow-bandwidth radio signals […]

GPU accelerated materials modeling

Beside their use for improving the graphic card on the common desktop computer, a few years ago graphics processing units (GPUs) were enabled by NVIDIA to be used as powerful computational units. This was possible by the development of the so-called compute unified device architecture (CUDA) parallel computing programming model and its implementation by the […]

Thoughts on nanomaterials modeling


What is nanomaterials modeling? Materials at the nanoscale level (with size less than 100nm) have physical and chemical properties which are distinctive and different when compared to the bulk materials. One an example of such a  difference is the increase of surface area with respect to the volume at nanoscale levels, which can cause increased reactivity. […]

Simulation of energy storage materials

Why we should focus on energy storage materials? The recent increase in the oil price, collaborated with increased funding from governments had an enhancing effect on research topics related to renewable energy and everything related to that. A few examples are: solar cells, energy storage, batteries, fuel cells, thermoelectrics, supercapacitors, high performance catalysts etc. Even though oil […]

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