Compressible Continuum Solvation Model for Molecular Solutes

Luo, Huaqiang; Tucker, Susan C.

doi:10.1021/ja00150a042

Cited by 26 publications

(30 citation statements)

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“…Not surprisingly, these authors obtained nearly the same results as did Luo and Tucker, 144 thus confirming both the predictive capabilities of these latter authors' compressible continuum model and the necessity of including density inhomogeneities explicitly when considering compressible state points. Tucker and co-workers' 134,137,140 study of the anisole hydrolysis reaction in SC water further confirm these conclusions. Here, the state-point dependence of the density inhomogeneity effects is highlighted.…”

Section: Theoretical and Computational Studiesmentioning

confidence: 74%

Solvent Density Inhomogeneities in Supercritical Fluids

1999

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Section: Theoretical and Computational Studiesmentioning

confidence: 74%

Solvent Density Inhomogeneities in Supercritical Fluids

1999

Self Cite

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“…In the case an intermediate state of a chemical species during a certain reaction has a higher polarity than the educts or products a polar solvent decreases the activation energy and increases the reaction rate. Concerning water at increased temperature and pressure the question occurs, if the macroscopic dielectric constant or a local dielectic constant created by the solvent effects is determining [82,83]. Solvent shells around organic compounds influence organic reactions in supercritical water.…”

Section: Properties Of Watermentioning

confidence: 99%

Water – A magic solvent for biomass conversion

Kruse

Dahmen

2015

The Journal of Supercritical Fluids

260

148

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“…This is in accord with experiments and MD simulation on the voltage sensor from KvAP (segments S1–S4) showing that the bilayer thins in the presence of the voltage sensor and that the voltage sensor is significantly hydrated in the membrane ( Krepkiy et al, 2009 ). Based on such observations, we developed a solvation model for protein insertion into the membrane that treats the membrane as a deformable continuum ( Choe et al, 2008 ), similar to classical studies ( Helfrich, 1973 ; Kim et al, 1998 ; Nielsen et al, 1998 ), but we couple membrane bending to protein electrostatics and hydrophobic forces in an analogous manner to theoretical treatments of small molecule solvation ( Luo and Tucker, 1995 ; Dzubiella et al, 2006 ). Interestingly, both MD simulations ( Dorairaj and Allen, 2007 ; MacCallum et al, 2007 ) and our continuum-based molecular calculations ( Choe et al, 2008 ) predict significantly larger destabilization energies, on the order of 10–18 kcal/mol, than those predicted by the translocon and porin folding scales.…”

Section: Introductionmentioning

confidence: 99%

Membrane bending is critical for the stability of voltage sensor segments in the membrane

Callenberg

Latorraca

Grabe

2012

Journal of General Physiology

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The interaction between membrane proteins and the surrounding membrane is becoming increasingly appreciated for its role in regulating protein function, protein localization, and membrane morphology. In particular, recent studies have suggested that membrane deformation is needed to stably accommodate proteins harboring charged amino acids in their transmembrane (TM) region, as it is energetically prohibitive to bury charge in the hydrophobic core of the bilayer. Unfortunately, current computational methods are poorly equipped for describing such deformations, as atomistic simulations are often too short to observe large-scale membrane reorganization and most continuum approaches assume a flat membrane. Previously, we developed a method that overcomes these shortcomings by using elasticity theory to characterize equilibrium membrane distortions in the presence of a TM protein, while using traditional continuum electrostatic and nonpolar energy models to determine the energy of the protein in the membrane. Here, we linked the elastostatics, electrostatics, and nonpolar numeric solvers to permit the calculation of energies for nontrivial membrane deformations. We then coupled this procedure to a robust search algorithm that identifies optimal membrane shapes for a TM protein of arbitrary chemical composition. This advance now permits us to explore a host of biological phenomena that were beyond the scope of our original method. We show that the energy required to embed charged residues in the membrane can be highly nonadditive, and our model provides a simple mechanical explanation for this nonadditivity. Our results also predict that isolated voltage sensor segments do not insert into rigid membranes, but membrane bending dramatically stabilizes these proteins in the bilayer despite their high charge content. Additionally, we use the model to explore hydrophobic mismatch with regard to nonpolar peptides and mechanosensitive channels. Our method is in quantitative agreement with molecular dynamics simulations at a tiny fraction of the computational cost.

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Compressible Continuum Solvation Model for Molecular Solutes

Cited by 26 publications

References 0 publications

Solvent Density Inhomogeneities in Supercritical Fluids

Solvent Density Inhomogeneities in Supercritical Fluids

Water – A magic solvent for biomass conversion

Membrane bending is critical for the stability of voltage sensor segments in the membrane

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