Titlebook: Optimization in Computational Chemistry and Molecular Biology; Local and Global App C. A. Floudas,P. M. Pardalos Book 2000 Springer Science

巨头

Global Optimization and Sampling in the Context of Tertiary Structure Prediction: A Comparison of Tin terms of energy minimization, diversity of the resulting low-energy structures, and energetic rank of native-like structures. Four proteins (PDB codes 1GB1, 1CC5, 1MBD and 1GDM) are studied using each program, with the same target function, allowing a rigorous comparison of performance. In terms

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Structure Prediction of Binding Sites of MHC Class II Molecules based on the Crystal of HLA-DRB1 anactivate the immune response. A number of class II histocompatibility molecules have been analyzed by crystallography and include the molecules HLA-DR1 [59], HLA-DR3 [22], and I-.. [21]..A novel theoretical predictive approach is presented that can determine three dimensional structures of the bindi

潜伏期

A Coupled Scanning and Optimization Scheme for Analyzing Molecular Interactions,ipe for the implementation of hybrid algorithms. Hybrid methods create improved algorithms from existing ones by mixing techniques in a way that maximizes advantages and minimizes disadvantages. Here, we outline a hybrid method for molecular docking which couples the rapid-scanning algorithm DOT wit

故意

Improved Evolutionary Hybrids for Flexible Ligand Docking in AutoDock,brid evolutionary algorithms (EAs) incorporate specialized operators that exploit domain-specific features to accelerate an EA’s search. We consider hybrid EAs that use an integrated local search operator to refine individuals within each iteration of the search. We evaluate several factors that imp

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Electrostatic Optimization in Ligand Complementarity and Design,. Using a continuum electrostatic approximation based on the linearized Poisson-Boltzmann equation, the electrostatic free energy of rigid bimolecular association becomes a quadratic function of the reactant-charge distributions. By optimizing the charge distribution of one reactant, we find that th

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