Molecular dynamics simulations of isomerization kinetics in condensed fluids.
Simulations of different reaction schemes for isomerization kinetics in a condensed fluid mixture between two species with small differences in the pair energies show that one of the species dominates at late reaction times. The isomerization is performed on the basis of the energy of the two states, either by choosing minimum energy or by use of Boltzmann weighted kinetics. Both kinetics are autocatalytic and establish domain decomposition with critical fluctuations, which ensure the symmetry break. The model(s) offers a possible explanation of the origin of biomolecular chirality.
Toxvaerd
S
S
Department of Chemistry, H. C. Orsted Institute, DK-2100 Copenhagen O, Denmark. tox@st.ki.ku.dk
D000596:Amino Acids / Q000737:chemistry; D003198:Computer Simulation; D005947:Glucose / Q000737:chemistry; D007700:Kinetics; D015394:Molecular Structure; D016008:Statistical Distributions; D013237:Stereoisomerism; D013816:Thermodynamics
D000596:Amino Acids; D005947:Glucose