6 papers · ranked by Valyu relevance
Authors not listed
Computing electrostatic interactions remains the bottleneck of molecular dynamics (MD) simulations despite more than a century of effort in developing methods to accelerate the calculation. Previously we have developed the Spherical Grid and Treecode (SGT) and Gauss-Legendre-Spherical-t (GLST) algorithms for…
Aldrik H. Velders, Lisette van Lieshout, Erik A. T. Brienen, Benedict Diederich + 1 more
Microparticles are ubiquitous and span from living matter to microplastics to inorganic materials. Their detection and identification must be more accessible and time efficient. Microfluidic devices can filter microparticles from liquids, but fabricating microfluidics with lateral resolutions of a few tens of microns…
Lionel Zoubritzky, François-Xavier Coudert
We present here an open-source Julia library for the topological identification of crystalline materials, with algorithmic and computational improvements over the previously available software in the field, resulting in a speed increase of one order of magnitude. This new algorithm and implementation can therefore be…
Babu Bassa
In this communication the author describes a software tool named "ChameleonSort". The software program, developed by the present author is useful in the sorting of biological sequence variants like those accumulating mutations while diverging from the common ancestors. Examples include viral protein variants, protein…
Alexandra Paul, Mario Falsaperna, Helen Lavender, Michelle Garrett + 1 more
The chemistry of aptamers is largely limited to natural nucleotides, and although modifications of nucleic acids can enhance target aptamer affinity, there has not been a technology for selecting the right modifications in the right locations because enzymatic amplification does not transmit sequence-specific…
Authors not listed
With the ever-increasing demand for atomistic structures representative of real-life systems as well as the ad-vent of exascale computers, it has now become necessary and possible to use advanced global optimization (GO) techniques to intelligently sample the potential energy surface (PES). Given the previous studies…