Sentence examples for molecules to compute from inspiring English sources

What we're focusing on now is using molecules to compute.

Natural computing is a terminology introduced to encompass three classes of methods: (1) those that take inspiration from nature for the development of novel problem-solving techniques; (2) those that are based on the use of computers to synthesize natural phenomena; and (3) those that employ natural materials (e.g., molecules) to compute.

For example, using an ensemble size of 1 molecules to compute the mean absorption time, the error was ≈0.2 %for a mesh with 4343 voxels.

ETA_dEpsilon_B and ALOGP2 give information at a micro level because they were calculated on a monomer and not on an average polymer molecule (impossible to compute).

The coordinate data and bond matrix information is used to create molecules in standard interoperability formats such as.sdf or.mol as ready to compute molecules for the convenience of the user.

With the advent of 3D structure repositories and several free academic sites, data storage is no longer a major issue, the ready to compute molecules can be deposited and maintained to avoid duplication of computational efforts.

An important constraint for generating ready to compute molecules was the non-availability of bond order information in the published coordinates data.

Here we use a single-molecule quantum mechanics calculation to compute the electrostatics of each functional group, which is then used to correct a group contribution method for the prediction of the Henry's law constant (H) of compounds in water for the effects of proximate strong intramolecular functional groups.

The protonated protein molecule was subsequently used to compute the electrostatic potential.

The first is MoSS [1], a frequent subgraph miner that can not only be used to find common substructures in a set of molecules but is also able to compute the MCSS very fast and has some extension especially suited for molecules.

Recent studies showed the ability of ConfGen to compute reasonable conformers of molecules [39, 40].