The idea that enzyme catalysis involves special factors such as coherent fluctuations, quantum mechanical tunnelling and non-equilibrium solvation (NES) effects has gained popularity in recent years. It has also been suggested that transition state theory (TST) cannot be used in studies of enzyme catalysis. The present work uses reliable state of the art simulation approaches to examine the abo...

Quantum time correlation functions obtained from the linear response theory are defined in terms of a scalar product involving the Kubo transform. This form of the scalar product also insures that the nonequilibrium average of the random force fluctuations corresponding to an observable vanish so that the macroscopic law is obtained on long distance and time scales and the Onsager regression hy...

The small size (58 residues) and simple structure of the B domain of staphylococcal protein A (BdpA) have led to this domain being a paradigm for theoretical studies of folding. Experimental studies of the folding of BdpA have been limited by the rapidity of its folding kinetics. We report the folding kinetics of a fluorescent mutant of BdpA (G29A F13W), named F13W*, using nanosecond laser-indu...

The ε-well-supported Nash equilibrium is a strong notion of approximation of a Nash equilibrium, where no player has an incentive greater than ε to deviate from any of the pure strategies that she uses in her mixed strategy. The smallest constant ε currently known for which there is a polynomial-time algorithm that computes an ε-well-supported Nash equilibrium in bimatrix games is slightly belo...

Allosteric proteins use energy derived from ligand binding to promote a global change in conformation. The "gating" equilibrium constant of acetylcholine receptor-channels (AChRs) is influenced by ligands, mutations, and membrane voltage. We engineered AChRs to have specific values of this constant by combining these perturbations, and then calculated the corresponding values for a reference co...

in this paper, a five–dimensional mathematical model is proposed for the transmission dynamics of hiv/aids within a population of varying size. in writing the model, we have divided the population under consideration into five sub classes of susceptible, infective, pre-aids, aids related complex and that of aids patients. the model has two non- negative equilibria namely, a disease free and the...

the interaction between benzo-15-crown-5 (b15c5), dibenzo-18-crown-6 (db18c6), dibenzyl-daza-18crown-6 (dbzda18c6), n-phenyl-aza-15-crown-5 (npha15c5) and dibenzopyridine-18-crown-6 (dbpy18c6) with π-acceptor 2,3-dichloro-5,6-dicyanobenzoquinone (ddq) in chloroform solution was studied spectrophotometrically. the interaction of b15c5-ddq and db18c6-ddq caused the formation of 1:1 charge transfe...

We study how the Einstein relation between spontaneous fluctuations and the response to an external perturbation holds in the absence of currents, for the comb model and the elastic single-file, which are examples of systems with subdiffusive transport properties. The relevance of non-equilibrium conditions is investigated: when a stationary current (in the form of a drift or an energy flux) is...

Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibrium and kinetic properties of molecules. Specifically, we explain how path integrals can be employed to evaluate the equilibrium (EIE) and ki...