Sentences with phrase «predict chemical structures»

The same method was employed to predict chemical structures of new compounds.

Not exact matches

Because we understand the shape of orbitals we can predict the structure of chemical compounds and crystals.

Although ab initio quantum chemical calculations predict that this cluster will favor a tetrahedral cage structure, it is electronically open shell.

These models utilize machine - learning techniques — the same ones used by companies like Netflix or Amazon that «learn» a customer's preferences and make recommendations based upon that data — in order to predict which chemical structures are likely to have the best overall CO2 absorption properties.

For example, molecules with sulfur groups tend to produce a «garlicky» smell, and molecules with a similar chemical structure to vanillin, from vanilla beans, predicts whether subjects will perceive a «bakery» smell.

«The ability of the top teams to predict population - level toxicity for unknown compounds — based on similarities in chemical structure to known compounds — far surpassed our anticipations,» says Lara Mangravite, Director of Systems Biology at Sage Bionetworks.

Berzins, Bunge and Goodyer are aiming to develop a higher resolution model of skin so that they can predict how skin structure affects the rate of chemical penetration through skin and give a level of confidence for their result.

In this test participants were challenged to predict nine recently determined crystal structures of five target compounds given only the chemical diagram of the molecules and conditions of crystallisation, with two sets of predictions allowed per target compound.

«The holy grail of this particular problem is to say, I've written down this chemical formula for a material, and then just from the formula be able to predict its structure — a goal since the dawn of chemistry,» said Garnet K. L. Chan, the A. Barton Hepburn Professor of Theoretical Chemistry at Princeton University.

«A huge fraction of the human «proteome» remains uncharacterized, and this paper shows how chemical approaches can be used to uncover proteins of a given functionality that have eluded classification based on sequence or predicted structure,» said co-senior author Benjamin F. Cravatt, chair of TSRI's Department of Chemical Phychemical approaches can be used to uncover proteins of a given functionality that have eluded classification based on sequence or predicted structure,» said co-senior author Benjamin F. Cravatt, chair of TSRI's Department of Chemical PhyChemical Physiology.