6533b82efe1ef96bd129454c
RESEARCH PRODUCT
Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?
M. U. Palmasubject
Work (thermodynamics)ChemistryDynamics (mechanics)Structure (category theory)Condensed Matter PhysicsAtomic and Molecular Physics and OpticsSolventChemical physicsMechanism (philosophy)Computational chemistryMoleculeExperimental workPhysical and Theoretical ChemistryQuantumdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1989-01-01 | International Journal of Quantum Chemistry |