naa a22 4500 510733859 CHVBK 20180411083002.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s12039-013-0502-y doi (NATIONALLICENCE)springer-10.1007/s12039-013-0502-y Stochastic optimization-based study of dimerization kinetics [Elektronische Daten] [SRIJEETA TALUKDER, SHRABANI SEN, RALF METZLER, SUMAN BANIK, PINAKI CHAUDHURY] We investigate the potential of numerical algorithms to decipher the kinetic parameters involved in multi-step chemical reactions. To this end, we study dimerization kinetics of protein as a model system. We follow the dimerization kinetics using a stochastic simulation algorithm and combine it with three different optimization techniques (genetic algorithm, simulated annealing and parallel tempering) to obtain the rate constants involved in each reaction step. We find good convergence of the numerical scheme to the rate constants of the process. We also perform a sensitivity test on the reaction kinetic parameters to see the relative effects of the parameters for the associated profile of the monomer/dimer distribution. Graphical Abstract We have evaluated the rate parameters of a 5-step dimerization kinetics by combining Stochastic Simulation Algorithm with three different optimization techniques: Genetic Algorithm, Simulated Annealing and Parallel tempering. We have performed the sensitivity analysis of the rate constants and also examined the effect on the convergence of the optimization method used. Indian Academy of Sciences, 2013 Stochastic optimization nationallicence dimerization kinetics nationallicence sensitivity analysis nationallicence stochastic simulation algorithm nationallicence probability distribution function nationallicence TALUKDER SRIJEETA Department of Chemistry, University of Calcutta, 92 A P C Road, 700 009, Kolkata, India aut SEN SHRABANI Department of Chemistry, University of Calcutta, 92 A P C Road, 700 009, Kolkata, India aut METZLER RALF Institute for Physics and Astronomy, University of Potsdam, D-14476, Potsdam-Golm, Germany aut BANIK SUMAN Department of Chemistry, Bose Institute, 93/1 A P C Road, 700 009, Kolkata, India aut CHAUDHURY PINAKI Department of Chemistry, University of Calcutta, 92 A P C Road, 700 009, Kolkata, India aut Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1619-1627 0974-3626 125:6<1619 2013 125 12039 https://doi.org/10.1007/s12039-013-0502-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0502-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- TALUKDER SRIJEETA Department of Chemistry, University of Calcutta, 92 A P C Road, 700 009, Kolkata, India aut NATIONALLICENCE 700 1- SEN SHRABANI Department of Chemistry, University of Calcutta, 92 A P C Road, 700 009, Kolkata, India aut NATIONALLICENCE 700 1- METZLER RALF Institute for Physics and Astronomy, University of Potsdam, D-14476, Potsdam-Golm, Germany aut NATIONALLICENCE 700 1- BANIK SUMAN Department of Chemistry, Bose Institute, 93/1 A P C Road, 700 009, Kolkata, India aut NATIONALLICENCE 700 1- CHAUDHURY PINAKI Department of Chemistry, University of Calcutta, 92 A P C Road, 700 009, Kolkata, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1619-1627 0974-3626 125:6<1619 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer