A universal approach to solvation modeling
CJ Cramer, DG Truhlar - Accounts of chemical research, 2008 - ACS Publications
… solvation in the SM8 model. We also compare the accuracies of the SM8 model with those of
other continuum solvation models… the SM8 models to compute ionic solvation free energies, …
other continuum solvation models… the SM8 models to compute ionic solvation free energies, …
On the performance of continuum solvation methods. A comment on “Universal approaches to solvation modeling”
… In this context, we think that the concept of “universal” solvation models should not be limited
exclusively to the ability to estimate reliably the solvation free energy of chemical species in …
exclusively to the ability to estimate reliably the solvation free energy of chemical species in …
Extension of the platform of applicability of the SM5. 42R universal solvation model
Regular article Extension of the platform of applicability of the SM5.42R universal solvation
model Page 1 Abstract. We present eight new parameterizations of the SM5.42R solvation …
model Page 1 Abstract. We present eight new parameterizations of the SM5.42R solvation …
Reply to comment on “a universal approach to solvation modeling”
CJ Cramer, DG Truhlar - Accounts of Chemical Research, 2009 - ACS Publications
… Our definition of a universal solvation model is that it computes the free energy of solvation,
ΔG … In 1996, we reported our first universal solvation model and its results for the prediction of …
ΔG … In 1996, we reported our first universal solvation model and its results for the prediction of …
相关搜索
- generalized born approximation universal solvation model
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Universal solvation model based on the generalized born approximation with asymmetric descreening
AV Marenich, CJ Cramer… - Journal of chemical theory …, 2009 - ACS Publications
… We present a new self-consistent reaction field continuum solvation model based on the …
to the free energy of solvation. The new model improves on the earlier SM8 model by using the …
to the free energy of solvation. The new model improves on the earlier SM8 model by using the …
Universal solvation model based on conductor‐like screening model
… five semiempirical solvation models for calculating free energies of solvation in water and …
called universal solvation models (SM); in particular, SM5 universal solvation models denote …
called universal solvation models (SM); in particular, SM5 universal solvation models denote …
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
AV Marenich, CJ Cramer… - The Journal of Physical …, 2009 - ACS Publications
… We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …
density of a solute molecule interacting with a continuum description of the solvent. The …
… universal solvation model and comparison of the accuracy of the SM5. 42R, SM5. 43R, C-PCM, D-PCM, and IEF-PCM continuum solvation models for aqueous and …
JD Thompson, CJ Cramer… - The Journal of Physical …, 2004 - ACS Publications
… In this article, we present a new universal continuum solvation model, called Solvation
Model 5.43R (SM5.43R). This notation indicates the version of the geometry-dependent surface …
Model 5.43R (SM5.43R). This notation indicates the version of the geometry-dependent surface …
Prediction of vapor pressures from self-solvation free energies calculated by the SM5 series of universal solvation models
… by the SM5 series of universal solvation models. The SM5 series of solvation models
have been previously parameterized using experimental free energies of solvation. No new …
have been previously parameterized using experimental free energies of solvation. No new …
Parametrization of a universal solvation model for molecules containing silicon
… The most complete model of this type that we have advanced to date is called solvation
model 5.42. In this model, the atomic surface tensions are represented by functional forms …
model 5.42. In this model, the atomic surface tensions are represented by functional forms …