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Molecular mechanical solvation model biomolecules

Quantum Mechanical/Molecular Mechanical Solvation Models for Biomolecules... [Pg.277]

In the field of modeling of (organic) biomolecules, much progress has been made with the treatment of solvation based on the generalized Born formalism, used in mixed quantum-chemical/molecular-mechanical studies [223, 224]. [Pg.57]

The several theoretical and/or simulation methods developed for modelling the solvation phenomena can be applied to the treatment of solvent effects on chemical reactivity. A variety of systems - ranging from small molecules to very large ones, such as biomolecules [236-238], biological membranes [239] and polymers [240] -and problems - mechanism of organic reactions [25, 79, 223, 241-247], chemical reactions in supercritical fluids [216, 248-250], ultrafast spectroscopy [251-255], electrochemical processes [256, 257], proton transfer [74, 75, 231], electron transfer [76, 77, 104, 258-261], charge transfer reactions and complexes [262-264], molecular and ionic spectra and excited states [24, 265-268], solvent-induced polarizability [221, 269], reaction dynamics [28, 78, 270-276], isomerization [110, 277-279], tautomeric equilibrium [280-282], conformational changes [283], dissociation reactions [199, 200, 227], stability [284] - have been treated by these techniques. Some of these... [Pg.339]


See other pages where Molecular mechanical solvation model biomolecules is mentioned: [Pg.382]    [Pg.238]    [Pg.415]    [Pg.486]    [Pg.28]    [Pg.227]    [Pg.408]    [Pg.246]    [Pg.289]    [Pg.306]    [Pg.355]    [Pg.418]   
See also in sourсe #XX -- [ Pg.277 , Pg.278 , Pg.279 , Pg.280 , Pg.281 , Pg.282 ]




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