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Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated(More)
While three deployed applications of game theory for security have recently been reported at AAMAS [12], we as a community remain in the early stages of these deployments; there is a continuing need to understand the core principles for innovative security applications of game theory. Towards that end, this paper presents PROTECT, a game-theoretic system(More)
The endogenous cellular and molecular mechanisms that control acute inflammation and its resolution are of wide interest. Using self-resolving inflammatory exudates and lipidomics, we have identified a new pathway involving biosynthesis of potent antiinflammatory and proresolving mediators from the essential fatty acid docosahexaenoic acid (DHA) by(More)
The essential fatty acid eicosapentaenoic acid (EPA) present in fish oils displays beneficial effects in a range of human disorders associated with inflammation including cardiovascular disease. Resolvin E1 (RvE1), a new bioactive oxygenated product of EPA, was identified in human plasma and prepared by total organic synthesis. Results of bioaction and(More)
Protectin D1, neuroprotectin D1 when generated by neural cells, is a member of a new family of bioactive products generated from docosahexaenoic acid. The complete stereochemistry of protectin D1 (10,17S-docosatriene), namely, chirality of the carbon-10 alcohol and geometry of the conjugated triene, required for bioactivity remained to be assigned. To this(More)
A single intracerebroventricular injection of β-amyloid 25-35 peptide (Aβ(25-35)) (9 nmol/mouse) induces the spatial cognitive deterioration and approximately 50% loss of pyramidal cells in hippocampal CA1 region within 1 week. The present study focused on exploring the effects of neurosteroid pregnenolone sulfate (PREGS), in comparison with the selective(More)
Recent real-world deployments of Stackelberg security games make it critical that we address human adversaries' bounded rationality in computing optimal strategies. To that end, this paper provides three key contributions: (i) new efficient algorithms for computing optimal strategic solutions using Prospect Theory and Quantal Response Equilibrium; (ii) the(More)