Apparatus and method for determining microscale interactions based on compressive sensors such as crystal structures
View Patent ↗Techniques for determining values for a metric of microscale interactions include determining a mesoscale metric for a plurality of mesoscale interaction types, wherein a value of the mesoscale metric for each mesoscale interaction type is based on a corresponding function of values of the microscale metric for the plurality of the microscale interaction types. A plurality of observations that indicate the values of the mesoscale metric are determined for the plurality of mesoscale interaction types. Values of the microscale metric are determined for the plurality of microscale interaction types based on the plurality of observations and the corresponding functions and compressed sensing.
1. A method comprising:
determining a microscale metric for a plurality of microscale interaction types;
determining a mesoscale metric for a plurality of mesoscale interaction types, wherein a value of the mesoscale metric for each mesoscale interaction type is based on a corresponding function of values of the microscale metric for the plurality of the microscale interaction types;
obtaining a plurality of observations that indicate the values of the mesoscale metric for the plurality of mesoscale interaction types; and
determining values of the microscale metric for the plurality of microscale interaction types based on the plurality of observations and the corresponding functions and compressed sensing.
2. A method as recited in claim 1 , wherein the plurality of microscale interactions includes sub-molecular interactions involving a plurality of atoms or atom complexes.
3. A method as recited in claim 1 , wherein the plurality of mesoscale interactions include molecular interactions involving at least one large molecule.
4. A method as recited in claim 1 , wherein the plurality of mesoscale interactions include molecular interactions involving at least one biomolecule.
5. A method as recited in claim 1 , further comprising determining a value for the mesoscale metric for a different mesoscale interaction type based on a different function of the values of the microscale metric for the plurality of microscale interaction types.
6. A method as recited in claim 1 , further comprising determining for each mesoscale interaction type the corresponding function of values of the microscale metric for the plurality of the micro scale interaction types.
7. A method as recited in claim 6 , wherein determining for each mesoscale interaction the corresponding function is based on measurements from a member of a group comprising x-ray crystallography, nuclear magnetic resonance, cryo-electron microscopy, and atomic force microscopy.
8. A method as recited in claim 1 , wherein the plurality of observations are based on mesoscale interactions in a corresponding plurality of crystals.
9. A method as recited in claim 1 , wherein the metric of each mesoscale interaction comprises a binding energy of the mesoscale interaction.
10. A method as recited in claim 1 , wherein the plurality of observations comprises a relative rate of occurrence of the mesoscale interaction in a canonical ensemble.
11. A method as recited in claim 1 , wherein the metric for the plurality of microscale interaction types comprises potential.
12. A method as recited in claim 11 , wherein the metric for the plurality of mesoscale interactions comprises binding energy.
13. A method as recited in claim 11 , wherein the plurality of observations comprises relative rate of occurrence of the mesoscale interactions in a canonical ensemble.
14. A method as recited in claim 8 , wherein each crystal comprises a plurality of occurrences of one protein molecule binding with one DNA molecule.
15. A method as recited in claim 1 , wherein values for the microscale metric are negligible for a majority of the plurality of microscale interaction types.