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University of New Haven

Systems chemistry

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Kinetic Models Of The Prebiotic Replication Of Dsrna Under Thermal Cycling Conditions, Pauline Schwartz, Dante M. Lepore, Carl Barratt Jan 2012

Kinetic Models Of The Prebiotic Replication Of Dsrna Under Thermal Cycling Conditions, Pauline Schwartz, Dante M. Lepore, Carl Barratt

Chemistry and Chemical Engineering Faculty Publications

We present computational models for the replication of double stranded RNA (dsRNA) or related macromolecules under thermal cycling conditions that would reflect prebiotic (i.e. non-enzymatic) environments. Two models of the replication of dsRNA are represented as multi-step chemical systems. The objective of this investigation was to better understand the kinetic features of such chemical systems. It is shown that thermal cycling in a chemical system is advantageous (relative to a fixed temperature) if there are two competing reactions, one favored at high temperature and one favored at low temperature. For the prebiotic replication of dsRNA, a high temperature favors formation …


Computational Models Of Chemical Systems Inspired By Braess’ Paradox, Dante Lepore, Carl Barratt, Pauline Schwartz Jan 2011

Computational Models Of Chemical Systems Inspired By Braess’ Paradox, Dante Lepore, Carl Barratt, Pauline Schwartz

Chemistry and Chemical Engineering Faculty Publications

Systems chemistry is a new discipline which investigates the interactions within a network of chemical reactions. We have studied several computational models of chemical systems inspired by mathematical paradoxes and have found that even simple systems may behave in a counterintuitive, non-linear manner depending upon various conditions. In the present study, we modeled a set of reactions inspired by one such paradox, Braess’ paradox, an interesting phenomenon whereby the introduction of additional capacity (e.g. pathways) in some simple network systems can lead to an unexpected reduction in the overall flow rate of “traffic” through the system. We devised several chemical …