Axtell, Axelrod, Epstein and Cohen (1996) describe a docking or alignment process and experiment for verifying simulations. By comparing simulations built independently using different simulation tools, the docking or alignment process may discover bugs, misinterpretation of model specification, and inherent differences in toolkit implementations. If the behavior of the multiple simulations are...

Many companies face challenges in reducing their supply chain costs while increasing sustainability and customer service levels. A comprehensive framework for a sustainable closed-loop (CLSC) network is practical solution to these challenges. Hence, the first time, this study considers an integrated multi-objective mixed-integer linear programming (MOMILP) model design CLSC networks with cross-...

Introduction: Structural biology and molecular biology are complementary approaches that are able to inform our mechanistic understanding of biological systems. For technical reasons, our understanding of proteins and their interactions has primarily come by way of molecular biology. However, our knowledge of high-resolution crystal structures is growing as evidenced by the many entries into th...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

Munc18-1 plays pleiotropic roles in neurosecretion by acting as 1) a molecular chaperone of syntaxin-1, 2) a mediator of dense-core vesicle docking, and 3) a priming factor for soluble N-ethylmaleimide-sensitive factor attachment protein receptor-mediated membrane fusion. However, how these functions are executed and whether they are correlated remains unclear. Here we analyzed the role of the ...

different acid chlorides (2a-d) reacted with anthranilic acid to produce 2-substituted-3, 1-benzoxazin-4-one (3a-d) which was used as starting material to synthesize some condensed and non-condensed heterocyclic compounds by reaction with nitrogen nucleophiles e.g., hydrazine hydrate, and formamide. some of the newly synthesized analogues were chosen to evaluate their cytotoxic activity against...

objective(s): recently, phthalimide derivatives were designed based on ameltolide and thalidomide as they possess a similar degree of anticonvulsant potency due to their phenytoin-like profile. the ability of phthalimide pharmacophore to interact with neuronal voltage-dependent sodium channels was studied in the batrachotoxin affinity assay. therefore, in the present study, a series of 19 compo...

a novel algorithm for the fast detection of hubs in chemical networks is presented. thealgorithm identifies a set of nodes in the network as most significant, aimed to be the mosteffective points of distribution for fast, widespread coverage throughout the system. we showthat our hubs have in general greater closeness centrality and betweenness centrality thanvertices with maximal degree, while...

Network reconfiguration is a nonlinear optimization procedure which calculates a radial structure to optimize the power losses and improve the network reliability index while meeting practical constraints. In this paper, a multi-objective framework is proposed for optimal network reconfiguration with the objective functions of minimization of power losses and improvement of reliability index. T...