Coupling Hydrophobicity, Dispersion, and Electrostatics in Continuum Solvent Models
نویسندگان
چکیده
منابع مشابه
Work/Precision Tradeoffs in Continuum Models of Biomolecular Electrostatics
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule’s ubiquitous atomic charges and polar chemical groups. In this work, we investigate a simple approach to numerical calculation of this model using boundary-integral eq...
متن کاملContinuum Electrostatics in Cell Biology
Recent experiments revealing possible nanoscale electrostatic interactions in force generation at kinetochores for chromosome motions have prompted speculation regarding possible models for interactions between positively charged molecules in kinetochores and negative charge on Ctermini near the plus ends of microtubules. A clear picture of how kinetochores establish and maintain a dynamic coup...
متن کاملComment on the validation of continuum electrostatics models
A validation based on solvation energies (vacuum to water transfer) is not sufficient to justify the use of approximated models of electrostatics to rank ligand/protein complexes. A full validation should be based on energies in solution, i.e., solvation plus vacuum Coulomb energies, because of the anticorrelation between solvation and vacuum energies. The energy in solution is the relevant qua...
متن کاملCoupling of continuum and particle models
In this report, we discuss the alternating Schwarz method as the classical domain decomposition method for solving partial differential equations, which we then use to couple particle and continuum models.
متن کاملReintroducing electrostatics into protein X-ray structure refinement: bulk solvent treated as a dielectric continuum.
Structural refinement of proteins involves the minimization of a target function that combines X-ray data with a set of restraints enforcing stereochemistry and packing. Electrostatic interactions are not ordinarily included in the target function, partly because they cannot be calculated reliably without a description of dielectric screening by solvent in the crystal. With the recent developme...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2006
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.96.087802