For the treatment of equilibrated molecular systems in a heat bath we propose a transition state theory that is based on conformation dynamics. In general, a set-based discretization of a Markov operator P does not preserve the Markov property. In this article, we propose a discretization method which is based on a Galerkin approach. This discretization method preserves the Markov property of t...

competition is against monopoly and intellectual property creates monopoly for intellectual property owner. this article had been paid cooperation between apparently contradictory policies. exhaustion, parallel imports, compulsory license, intellectual property exploitation contract that coincide with competition are methods of cooperation between intellectual property and competition law. comp...

As computational resources increase, molecular dynamics simulations of biomolecules are becoming an increasingly informative complement to experimental studies. In particular, it has now become feasible to use multiple initial molecular configurations to generate an ensemble of replicate production-run simulations that allows for more complete characterization of rare events such as ligand-rece...

Ž . Computer-aided molecular design CAMD provides a means for determining molecules or mixtures of Ž . molecules CAMMD having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. A new CAMD methodology that addresses...

Medium-sized molecules have attracted significant attention as new chemical modalities. In this study, we compared the performances of three methods 3D structure generation for medium-sized using free and commercial software. The benchmark dataset consisted 2131 protein-binding ligands with molecular weights greater than 600, which were selected from Protein Data Bank (PDB). When selecting smal...