Checkpoint kinase 1 (Chk1) is an important serine/threonine kinase with a self-protection function. The combination of Chk1 inhibitors and anti-cancer drugs can enhance the selectivity of tumor therapy. In this work, a set of 1,7-diazacarbazole analogs were identified as potent Chk1 inhibitors through a series of computer-aided drug design processes, including three-dimensional quantitative str...

Fd. PsaD and PsaE facilitate Fd docking, and PsaE may be The PsaD subunit of photosystem I (PSI) i s a peripheral protein involved in cyclic electron flow "nd PSI (Chimis, 1996). that provides a docking site for ferredoxin and interacts with the PsaD is a crucial component on the reducing side of PSI. PsaB, PsaC, and PsaL subunits of PSI. We used site-directed muThe insertional inactivation of ...

Mitochondrial protein interactions and complexes facilitate mitochondrial function. These complexes range from simple dimers to the respirasome supercomplex consisting of oxidative phosphorylation complexes I, III, and IV. To improve understanding of mitochondrial function, we used chemical cross-linking mass spectrometry to identify 2,427 cross-linked peptide pairs from 327 mitochondrial prote...

We present a bi-objective model for a green truck scheduling and routing problem at a cross-docking system. This model determines three key decisions at the cross dock: (1) defining a sequence and schedule of inbound trucks at the receiving door, (2) specifying a sequence and a schedule of outbound trucks at the shipping door, and (3) determining the routes of the outbound truck while serving c...

Computational docking of ligands to protein structures is a key step in identifying potential drug candidates. The docking problem has been formulated into a ligand-protein binding energy optimization problem. Dozens of programs have been developed for molecular docking [1-9]. In any docking scheme, two requirements must be balanced: to get better precision with lower binding energy and to mini...

As a first step toward a novel de novo structure prediction approach for alpha-helical membrane proteins, we developed coarse-grained knowledge-based potentials to score the mutual configuration of transmembrane (TM) helices. Using a comprehensive database of 71 known membrane protein structures, pairwise potentials depending solely on amino acid types and distances between C(alpha)-atoms were ...

A cellulose polymer functionalized with an amine chelating agent was designed and synthesized in a three-step process that involved oxidizing powder into dialdehyde cellulose, reacting phenyl biguanide to create imine linkage between the two reactants, reducing amine. The cross-linked glycerol digycidyl ether evaluated as adsorbent of toxic metal ions from wastewater. adsorption efficiency towa...