[PDF][PDF] Implicit solvation models: equilibria, structure, spectra, and dynamics
CJ Cramer, DG Truhlar - Chemical Reviews, 1999 - Citeseer
… Having introduced the elements of implicit-solvent modeling, we now outline the rest of
this review. First we consider various implicit models for the electrostatic and first-solvation-shell …
this review. First we consider various implicit models for the electrostatic and first-solvation-shell …
The AGBNP2 implicit solvation model
E Gallicchio, K Paris, RM Levy - Journal of chemical theory and …, 2009 - ACS Publications
… plus Nonpolar Implicit Solvent Model (AGBNP) In this section we briefly review the formulation
of the AGBNP1 implicit solvent model, which forms the basis for the new AGBNP2 model. …
of the AGBNP1 implicit solvent model, which forms the basis for the new AGBNP2 model. …
Robust and efficient implicit solvation model for fast semiempirical methods
… We present a robust and efficient method to implicitly account for solvation effects in modern
… solvation model based on the analytical linearized Poisson–Boltzmann (ALPB) model is …
… solvation model based on the analytical linearized Poisson–Boltzmann (ALPB) model is …
Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models
… We compare an established implicit solvation scheme with a … Then, the impact of various
parameters on the solvation … symmetric slabs when including solvation effects on metallic …
parameters on the solvation … symmetric slabs when including solvation effects on metallic …
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Computations of absolute solvation free energies of small molecules using explicit and implicit solvent model
D Shivakumar, Y Deng, B Roux - Journal of Chemical Theory and …, 2009 - ACS Publications
… conformation to calculate the solvation free energies with the implicit solvation model. This
is actually a common practice in docking and scoring with implicit solvation models. However, …
is actually a common practice in docking and scoring with implicit solvation models. However, …
Comparison of implicit and explicit solvent models for the calculation of solvation free energy in organic solvents
… implicit solvent models can be used to approximate thermodynamics properties of liquids.
Here, we evaluate the predictive power of implicit solvent models for solvation … GB) models (GB …
Here, we evaluate the predictive power of implicit solvent models for solvation … GB) models (GB …
Implicit solvent models
B Roux, T Simonson - Biophysical chemistry, 1999 - Elsevier
… for implicit/explicit mixed schemes are briefly reviewed. Continuum models of both solute
and solvent are also described. Lastly, miscellaneous approximations of implicit solvation are …
and solvent are also described. Lastly, miscellaneous approximations of implicit solvation are …
Density functional theory of solvation and its relation to implicit solvent models
R Ramirez, D Borgis - The Journal of Physical Chemistry B, 2005 - ACS Publications
… functional theory approach to solvation in molecular solvents. The solvation free energy of a
… it can be reduced to the conventional implicit solvent models when the solvent microscopic …
… it can be reduced to the conventional implicit solvent models when the solvent microscopic …
Domain decomposition for implicit solvation models
… of a solvated molecule or ion. The first approach is to use an explicit solvation model, in which
… The second approach is to use an implicit solvation model, in which the solute molecule …
… The second approach is to use an implicit solvation model, in which the solute molecule …
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
… SCCS model is comparable to the well-known universal continuum solvation model (SMx) …
the non-electrostatic terms of the model, we present the SCCS-P solvation model as a more …
the non-electrostatic terms of the model, we present the SCCS-P solvation model as a more …