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Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?
Author(s) -
Palma M. U.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560350107
Subject(s) - solvent , molecule , molecular dynamics , chemistry , chemical physics , mechanism (biology) , work (physics) , proton , computational chemistry , dynamics (music) , solvent effects , physics , thermodynamics , organic chemistry , quantum mechanics , acoustics
A close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent‐mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high‐connectivity patch of H bonds. Involvement of the mechanism in pattern‐specific, solvent‐mediated driving forces of significant size (additional to those due to electrostatic recognition determinants) and in functional proton‐transfer is inferred from available evidence.