Abstract
Computational models of chemical systems provide clues to counterintuitive interactions and insights for new applications. We have been investigating models of chemical reaction systems under forced, thermal cycling conditions and have found that some hypothetical processes generate higher yields under thermal cycling than under single, fixed temperature conditions. A simple kinetic model of an actual process, the two-temperature polymerase chain reaction that replicates DNA, is used to simulate the important features of a chemical system operating under thermal cycling. This model provides insights into the design of other chemical systems that may have important applications in chemistry, biochemistry and chemical engineering.
Highlights
Computational models of chemical systems provide insight into new reaction processes and mechanisms
We suggest that computational modeling of the kinetic features of two-temperature PCR may provide essential clues to creating actual chemical processes that, when carried out under thermal cycling, would possess the advantages of a self-replicating chemical system
Whether from the numerical or analytic solutions, is that cycling the temperatures between two values leads to substantially higher production of double stranded DNA (dsDNA) than maintaining the temperature fixed at either temperature
Summary
Computational models of chemical systems provide insight into new reaction processes and mechanisms. While there are few actual chemical processes that are carried out under thermal cycling, there are several examples of reactions carried out in microreactors that have been found empirically to occur more rapidly under fast, forced thermal cycling To motivate a more general investigation of the utility of thermal cycling, we developed a simple kinetic model of the two-temperature polymerase chain reaction (2T-PCR) as an actual chemical system that replicates DNA. We suggest that computational modeling of the kinetic features of two-temperature PCR may provide essential clues to creating actual chemical processes that, when carried out under thermal cycling, would possess the advantages of a self-replicating chemical system
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