نتایج جستجو برای: molecular modeling
تعداد نتایج: 1006998 فیلتر نتایج به سال:
A series of 2-amino-9-aryl-7H-pyrrolo[2,3-d]pyrimidines were designed and synthesized as focal adhesion kinase (FAK) inhibitors using molecular modeling in conjunction with a co-crystal structure. Chemistry was developed to introduce functionality onto the 9-aryl ring, which resulted in the identification of potent FAK inhibitors. In particular, compound 32 possessed single-digit nanomolar IC(5...
We apply conformational space annealing (CSA), an efficient global optimization method, to the study of protein-protein interaction. The CSA is incorporated into the Tinker molecular modeling package along with a B-spline method for CAPRI Round 5 experiments. We have used an energy function for the protein-protein interaction that consists of electrostatic interaction, van der Waals interaction...
Results from ion mobility studies of tryptic peptides suggest that, in some cases, the gas-phase structures can be related to the solution-phase structure of the parent protein. The interpretation of ion mobility measurements is supported by results from molecular modeling and H/D exchange experiments on the same peptides. This study clearly illustrates the utility of IM-MS for screening comple...
Nowadays, multiscale modelling is recognized as the most suitable way to study biological processes. Indeed, almost every phenomenon in nature exhibits a multiscale behaviour, i.e., it is the outcome of interactions that occur at different spatial and temporal scales. Although several ways to provide “multilayer” models have been proposed, only Complex Automata naturally embed spatial informati...
We consider nanometer-sized fluid annuli (rings) deposited on a solid substrate and ask whether these rings break up into droplets due to the instability of Rayleigh-Plateau-type modified by the presence of the substrate, or collapse to a central drop due to the presence of azimuthal curvature. The analysis is carried out by a combination of atomistic molecular dynamics simulations and a contin...
Pore structure of (NH4)4SiW12O40 sponge crystal was successfully elucidated by means Ar adsorption isotherm analysis combined with molecular probe method and modeling. The pores consist spherical voids or “cages” diameter ca. 12 Å these are connected smaller “windows”. These “windows” clearly resolved in the pore size distribution for first time. Molecular is larger than 8.5 10.2 Å, being consi...
The object of this work is solubility correlation and prediction of CO2 and H2S in various aqueous alkanolamines using the electrolyte cubic square-well equation of state (eCSW EoS) (Haghtalab, A.,Mazloumi, S. H., (2010), Electrolyte Cubic Square-Well Equation of State for Computation of the Solubility CO2 and H2S in Aqueous MDEA Solutions, Ind. Eng. Chem. Res.,49,6221-623). The eEoS systemati...
Glucagon and the glucagon receptor are most important molecules control over blood glucose concentrations. These two molecules are very important to studies of type 2 diabetic patients. In literature, several classes of small molecule antagonists of the human glucagon receptor have been reported. Glucagon receptor antagonist could decrease hepatic glucose output and improve glucose control in d...
cleic acids or rusty on their molecular biology to catch up quickly. While each chapter functions well on its own, the book as a whole could have been better organized. As written, it comes off as a series of vignettes on molecular biology rather than a cohesive examination of the RNA world hypothesis. Additionally, while the conversational, humorous, and at times philosophical style of writing...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید