𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Solvation in octanol: parametrization of the continuum MST model

✍ Scribed by Carles Curutchet; Modesto Orozco; F. Javier Luque

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
224 KB
Volume
22
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

This study reports the parametrization of the HF/6‐31G(d) version of the MST continuum model for n‐octanol. Following our previous studies related to the MST parametrization for water, chloroform, and carbon tetrachloride, a detailed exploration of the definition of the solute/solvent interface has been performed. To this end, we have exploited the results obtained from free energy calculations coupled to Monte Carlo simulations, and those derived from the QM/MM analysis of solvent‐induced dipoles for selected solutes. The atomic hardness parameters have been determined by fitting to the experimental free energies of solvation in octanol. The final MST model is able to reproduce the experimental free energy of solvation for 62 compounds and the octanol/water partition coefficient (log P~ow~) for 75 compounds with a root‐mean‐square deviation of 0.6 kcal/mol and 0.4 (in units of log P), respectively. The model has been further verified by calculating the octanol/water partition coefficient for a set of 27 drugs, which were not considered in the parametrization set. A good agreement is found between predicted and experimental values of log P~o/w~, as noted in a root‐mean‐square deviation of 0.75 units of log P. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1180–1193, 2001

📜 SIMILAR VOLUMES

Extension of the MST continuum solvation
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian
✍ Flavio Forti; Xavier Barril; F. Javier Luque; Modesto Orozco 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 149 KB

## Abstract The need to simulate large‐sized molecules or to deal with large series of compounds is a challenging topic in computational chemistry, which has stimulated the development of accurate semiempirical methods, such as the recently reported Recife Model 1 (RM1; J Comput Chem 2006, 27, 1101

On the transferability of hydration-para
On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations
✍ Kathryn N. Rankin; Traian Sulea; Enrico O. Purisima 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 399 KB

## Abstract Using molecular mechanics force field partial atomic charges, we show the nonuniqueness of the parametrization of continuum electrostatics models with respect to solute atomic radii and interior dielectric constant based on hydration (vacuum‐to‐water transfer) free energy data available

Correction of cavity-induced errors in p
Correction of cavity-induced errors in polarization charges of continuum solvation models
✍ Cossi, Maurizio; Mennucci, Benedetta; Pitarch, Jesus; Tomasi, Jacopo 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 277 KB

We present a formal and numerical analysis of the errors related to the use of molecular cavities in the continuum description of solute᎐solvent electrostatic interactions. In this approximation the solvent response is fully described by an apparent charge distribution induced on the cavity surface.

Boundary integral methods for the Poisso
Boundary integral methods for the Poisson equation of continuum dielectric solvation models
✍ Lawrence R. Pratt; Gregory J. Tawa; Gerhard Hummer; Angel E. García; Steven A. C 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 346 KB 👁 2 views

This article tests a dielectric model for the variation of hydration free energy with the geometry of complex solutes in water. It reexpresses the Poisson equation of the model to examine the basic aspects of boundary integral methods for these problems. It compares eight examples of dielectric mode

Evaluation of the dispersion contributio
Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation
✍ F. Floris; J. Tomasi 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 882 KB

We present a simple computational method for the evaluation of solute-solvent dispersion energy contributions in dilute isotropic solutions, supplementing the method with an analysis of its sensitivity with respect to several parameters (or features of the solvation model) which are left free in the