Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?

Palma, M. U.

doi:10.1002/qua.560350107

Cited by 9 publications

(1 citation statement)

References 27 publications

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“…As a consequence, upon oxygen release, salt bridges stabilizing the T form can again be easily established. Hydrophobic "forces" [9-111 are due to solvent-mediated interactions [12] and attributable to solute-induced alterations of the inherent structures [13] and, thus, of the statistically relevant configurations [14,15] of the solvent. As shown by extensive quantitative data in the literature, moderate concentrations of simple monohydric alcohols prove effective in weakening the contribution of hydrophobic (solvent-mediated) interactions to the T + R free-energy difference [5,16].…”

Section: Introductionmentioning

confidence: 99%

Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution

Bulone

Palma‐Vittorelli

Palma

1992

Int J of Quantum Chemistry

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Generalized solvent-mediated forces contribute to free energy at the functional T + R transition of human hemoglobin A (HbA). Their contribution is here sorted out quantitatively in both its enthalpic and entropic parts, along with the average number of water molecules involved. The latter (about 75 waters in average) must be considered together with HbA as one statistically defined functional unit for oxygen transport. Their configurations are expected to undergo frequent structural rearrangements. Lifetimes of statistically relevant configurations do not need to (although, of course, they may) exceed by more than a factor 5 the normal H-bond lifetimes of the pure solvent. Compared to the bare protein, the "functional unit" here evidenced for the first time involves a larger, higher dimensionality region of the phase space. The study allows a microscopic view of solvent-mediated generalized forces and evidences their qualitative and quantitative relevance to biomacromolecular function and stability.

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Section: Introductionmentioning

confidence: 99%

Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution

Bulone

Palma‐Vittorelli

Palma

1992

Int J of Quantum Chemistry

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Self‐assembly of bioelastomeric structures from solutions: Mean‐field critical behavior and Flory–Huggins free energy of interactions

et al. 1993

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Elastic and quasi-elastic light scattering studies were performed on aqueous solutions of poly(Val-Pro-Gly-Gly), a representative synthetic bioelastomer that differs from the previously studied poly(Val-Pro-Gly-Val-Gly) by the deletion of the hydrophobic Val in position four. When the spinodal line was approached from the region of thermodynamic stability, the intensity of light scattered by fluctuations, and the related lifetime and correlation length, were observed to diverge with mean-field critical exponents for both systems. Fitting of the experimental data allowed determining the spinodal and binodal (coexistence) lines that characterize the phase diagrams of the two systems, and it also allowed a quantitative sorting out of the enthalpic and entropic contributions to the Flory-Huggins interaction parameters. The contribution of valine is derived by comparison of the two cases. This can be viewed as sorting out the effect of a modulation of the solute. The same approach may allow sorting out the entropic and enthalpic effect of modulations of the solvent by cosolutes (or by cosolvents). This could be of particular interest in the case of small osmolytes, affording important adaptive roles in nature, at the cost of very limited changes in genetic information. Finally, the suggestion is further supported that statistical fluctuations of anomalous amplitude, such as those occurring in proximity of the spinodal line, have a role in promoting the process of self-assembly of extended supramolecular structures. On the practical side, the present approach appears useful in the design of novel synthetic model systems for bioelastomers.

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Demixing and polymerization in systems of anisotropic globular particles: A molecular dynamics simulation study

Brugè

Martorana²,

Fornili

et al. 1991

Makromolekulare Chemie. Macromolecular Symposia

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We report a first set of results of Molecular Dynamics simulations of phase separation in a two‐dimensional system of identical particles bearing attachment sites at their surface. Morphology of regions of aggregation so obtained appear similar to images of biologically self‐assembled structures. Also, they evidence the relevance of the region of thermodynamic instability and of the presence and range of interaction of specific attachment sites. Particles of our system are apt to represent indifferently, though grossly, globular proteins or rigid cells, bearing specific and fixed adhesion sites at their surface. Results illustrate some basic aspects of the origin of the morphology of extended biomolecular/cellular structures, self‐organized from initially homogeneous solutions.

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Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?

Cited by 9 publications

References 27 publications

Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution

Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution

Self‐assembly of bioelastomeric structures from solutions: Mean‐field critical behavior and Flory–Huggins free energy of interactions

Demixing and polymerization in systems of anisotropic globular particles: A molecular dynamics simulation study

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