title: Influence of montmorillonite on nucleotide oligomerization reactions: a molecular dynamics study.
abstract: We investigate a proposed origins of life scenario involving the clay montmorillonite and its catalytic role in forming oligonucleotides from activated mononucleotides. Clay and mineral surfaces are important for concentrating the reactants and for promoting nucleotide polymerization reactions. Using classical molecular dynamics methods we provide atomic details of reactant conformations prior to polynucleotide formation, lending insight into previously reported experimental observations of this phenomenon. The simulations clarify the catalytic role of metal ions, demonstrate that reactions leading to correct linkages take place primarily in the interlayer, and explain the observed sequence selectivity in the elongation of the chain. The study comparing reaction probabilities involving L- and D-chiral forms of the reactants has found enhancement of homochiral over heterochiral products when catalyzed by montmorillonite.
authors.affiliation: School of Chemical Sciences, University of Illinois, 600 S Mathews Ave., MC-712, Box 68-6, Urbana, IL 61801, USA. dmathew2@illinois.edu
authors.forename: Damien C
authors.initials: DC
authors.lastname: Mathew
authors.forename: Zaida
authors.initials: Z
authors.lastname: Luthey-Schulten
mesh_terms: D001546:Bentonite / Q000737:chemistry*; D002384:Catalysis; D019418:Evolution, Chemical; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009711:Nucleotides / Q000737:chemistry*; D009841:Oligonucleotides / Q000096:biosynthesis* / Q000737:chemistry; D000069497:Origin of Life; D013499:Surface Properties
chemical_list: D009711:Nucleotides; D009841:Oligonucleotides; D001546:Bentonite