Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials.

ABSTRACT: While RNA appears as a good candidate for the first autocatalytic systems preceding the emergence of modern life, the synthesis of RNA oligonucleotides without enzymes remains challenging. Because the uncatalyzed reaction is extremely slow, experimental studies bring limited and indirect information on the reaction mechanism, the nature of which remains debated. Here, we develop neural network potentials (NNPs) to study the phosphoester bond formation in water. While NNPs are becoming routinely applied to nonreactive systems or simple reactions, we demonstrate how they can systematically be trained to explore the reaction phase space for complex reactions involving several proton transfers and exchanges of heavy atoms. We then propagate at moderate computational cost hundreds of nanosecond

SUBMITTER: Benayad Z 

PROVIDER: S-EPMC11161780 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature