Monte Carlo simulation of molecular dynamics for amino acid production from carboxylic acid via C-14 beta-decay

TL;DR

This study uses a novel Monte Carlo molecular dynamics simulation to estimate the probability of amino acid formation from radiocarbon-labeled carboxylic acids via beta-decay, shedding light on chemical origins of life.

Contribution

The paper introduces a new Monte Carlo simulation method for molecular dynamics to evaluate amino acid production from radiocarbon decay, providing quantitative probabilities.

Findings

Glycinium production probability is 78.7% with static structures and high binding energy.

The probability drops to about 30% with looser C-N binding potential.

Simulation results suggest amino acid formation is feasible under certain molecular conditions.

Abstract

To study the chemical origin of life, we investigated the amino acid production probability from radiocarbon (C-14)-containing carboxylic acid via beta-decay using a newly developed Monte Carlo simulator for molecular dynamics calculation. Using the simulation, we calculated the dynamical trajectory of N-14 recoiled via C-14 beta-decay in [3-C-14]propionic acid and evaluated the staying probability of N-14 in the compound, which is the glycinium (a protonated glycine) production probability from [3-C-14]propionic acid. The glycinium production probability was calculated to be 78.7% assuming static compound structures of [3-C-14]propionic acid and a glycinium C-N binding potential energy of 3.93 eV. From calculations with various binding potential parameters, a glycinium production probability of approximately 30% was expected by simulation in case of a loose C-N binding potential energy of 2-eV.