Empirical force field-based molecular simulations can provide valuable atomistic-level insights into protein-surface interactions in aqueous solution. While the implicit treatment of solvation effects is desired as a means of improving simulation efficiency, existing implicit solvent models were primarily developed for the simulation of peptide or protein behavior in solution alone, and thus ma...

This article is the first of a series of papers dealing with domain decomposition algorithms for implicit solvent models. We show that, in the framework of the COSMO model, with van der Waals molecular cavities and classical charge distributions, the electrostatic energy contribution to the solvation energy, usually computed by solving an integral equation on the whole surface of the molecular ...

Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models offer some advantages for modeling these interactions, but they have not been parameterized on such complex problems, and therefore, it is not clear how reliable they are. We have studied the binding of an octapeptide ligand to the murine MHC class I protein using both e...

The correspondence between the exact embedding potential and the pair of the electron densities--that of the embedded molecule and that of its environment [Wesolowski and Warshel, J. Phys. Chem. 1993, 97, 8050]--is used to generate the average embedding potential and to subsequently calculate the solvatochromic shifts in a number of organic chromophores in solvents of various polarities. The av...

Introduction: The neural substrates of temporal processing are not still fully known. The majority of interval timing studies have dealt with this subject in the context of “Explicit timing” (computing the time intervals explicitly). The hypothesis “Implicit timing” (implicitly using temporal processing to improve function) has also proposed. This lesion study addressed explicit and implicit ti...

introduction: the aim of this study was to assess of both implicit and explicit motor sequence learning in children with attention deficit hyper activity disorder (adhd) and typical peers , by serial reaction time task. materials and methods: the sample size for each group was 12. the study sample was included 24 children with adhd, in explicit learning group and implicit learning group.  and 2...