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Showing 1 to 8 of 8 for “"Continuum electrostatic"”.
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Continuum electrostatic analysis of DNA bending
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1996.
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A Continuum Electrostatic Approach for Calculating The Binding Energetics of Multiple Ligands
… and those, which can be calculated by continuum electrostatics, molecular mechanics and quantum chemistry. Programs (i.e., QMPB and Perl Molecule) were developed to perform calculations based on the generalized ligand binding theory. The class library Perl Molecule was developed to …
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Computational Modeling of Catalytic Mechanisms of Glycyl Radical Enzymes
… dehydratase has been elucidated by combining continuum electrostatic and density functional theory calculations. A mechanism for the dehydration of glycerol is proposed that does not involve a complex intramolecular 1→2 shift of the middle hydroxyl group, as previously suggested. Instead, the …
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Computer simulation of titration behavior in proteins
… of proteins can be successfully modeled using continuum electrostatic methods provided that a sufficiently detailed and accurate model of the protein system is used. In this work, the effects of conformational changes on calculated pK$\rm\sb{a}$ values in peptide and protein systems are …
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Electrostatics and packing in biomolecules : accounting for conformational change in protein folding and binding
The role of electrostatics and packing in protein folding and molecular association was assessed in different biomolecular systems. A continuum electrostatic model was applied to long-range electrostatic effects in the binding of human carbonic anhydrase II to a sulfonamide inhibitor. The effect of …
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Protein design with hierarchical treatment of solvation and electrostatics
A detailed treatment of the electrostatic energy of biomolecules in solution is used for two applications that require consideration of large numbers of states: multiple-site titration and protein design. The continuum electrostatic model is combined with covalent, van der Waals, and non-polar …
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Optimization of electrostatic binding free energy : applications to the analysis and design of ligand binding in protein complexes
Electrostatic interactions play an important role in determining the energetics of association in biomolecular complexes. Previous work has shown that, within a continuum electrostatic model, for any given complex there exists a ligand charge distribution which optimizes the electrostatic binding …
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Mathematical, Algorithmic and Numerical Solutions to enhance Electrostatic Calculations for Biomolecules in Electrolytic Solutions
L'abstract è presente nell'allegato / the abstract is in the attachment