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Development of the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes permanent electrostatic multipole moments through the quadrupole at each atom, and explicitly treats polarization effects in various chemical and physical environments. The atomic(More)
We have calculated the binding free energies of a series of benzamidine-like inhibitors to trypsin with a polarizable force field using both explicit and implicit solvent approaches. Free energy perturbation has been performed for the ligands in bulk water and in protein complex with molecular dynamics simulations. The binding free energies calculated from(More)
—Inspired by the idea of the S-Tree Coding (STC) and by extending the popular Gouraud shading approach, in this paper, we propose a new image representation method using the Nonoverlapping Non-symmetry and Anti-packing Model (NNAM) for medical images, which is called the NNAM method. Also, a raster-first strategy for searching a rectangle subpattern in the(More)
—RFID security and RFID anti-collision are research hotspots of RFID technology in the internet of things, most of the existing studies took them as separated parts and researched them individually. This paper attempts to deal with them as a whole, with a strategy integrating lightweight random key double-authentication and dynamic slot-ALOHA protocol. The(More)
Hyperglycemia may be associated with worse functional outcomes in patients with primary intracerebral hemorrhage. We performed a systematic review and meta-analysis to investigate the relationship between hyperglycemia and mortality risk in patients with primary intracerebral hemorrhage. We searched PubMed and Embase databases for studies investigating the(More)
There are always some crosscutting behaviors and features in the software architecture model described by conventional architecture description languages. They tangle and scatter in different design elements of software architecture and thus lead to difficulties in comprehension, evolution and reusability of software architecture model. Aiming at these(More)
The aspect-oriented software architectural weaving mechanism, to integrate aspectual components that encapsulate crosscutting behaviors and features into components and connectors constituting software architecture (SA), contributes to analyze and verify overall behaviors and quality attributes of SA. This paper proposes a new kind of weaving process and(More)
TRPM7/ChaK1 is a recently discovered atypical protein kinase that has been suggested to selectively phosphorylate the substrate residues located in alpha-helices. However, the actual structure of kinase-substrate complex has not been determined experimentally and the recognition mechanism remains unknown. In this work we explored possible kinase-substrate(More)
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