Efficient enumeration-selection computational strategy for adaptive chemistry.

ABSTRACT: Design problems of finding efficient patterns, adaptation of complex molecules to external environments, affinity of molecules to specific targets, dynamic adaptive behavior of chemical systems, reconstruction of 3D structures from diffraction data are examples of difficult to solve optimal design or inverse search problems. Nature inspires evolution strategies to solve design problems that are based on selection of successful adaptations and heritable traits over generations. To exploit this strategy in the creation of new materials, a concept of adaptive chemistry was proposed to provide a route for synthesis of self-adapting molecules that can fit to their environment. We propose a computational method of an efficient exhaustive search exploiting massive parallelization on modern GPUs,

SUBMITTER: Guo Y 

PROVIDER: S-EPMC9424279 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature