Journal ArticleDOI
Solvation in octanol: parametrization of the continuum MST model
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TLDR
The final MST model is able to reproduce the experimental free energy of solvation for 62 compounds and the octanol/water partition coefficient (log Pow) for 75 compounds with a root‐mean‐square deviation of 0.6 kcal/mol and 0.4 (in units of log’P), respectively.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 Pow) 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 Po/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, 2001read more
Citations
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Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
Journal ArticleDOI
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 tensions.
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
Journal ArticleDOI
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao,Zhengting Gan,Evgeny Epifanovsky,Andrew T. B. Gilbert,Michael Wormit,Joerg Kussmann,Adrian W. Lange,Andrew Behn,Jia Deng,Xintian Feng,Debashree Ghosh,Matthew Goldey,Paul R. Horn,Leif D. Jacobson,Ilya Kaliman,Rustam Z. Khaliullin,Tomasz Kuś,Arie Landau,Jie Liu,Emil Proynov,Young Min Rhee,Ryan M. Richard,Mary A. Rohrdanz,Ryan P. Steele,Eric J. Sundstrom,H. Lee Woodcock,Paul M. Zimmerman,Dmitry Zuev,Ben Albrecht,Ethan Alguire,Brian J. Austin,Gregory J. O. Beran,Yves A. Bernard,Eric J. Berquist,Kai Brandhorst,Ksenia B. Bravaya,Shawn T. Brown,David Casanova,Chun-Min Chang,Yunqing Chen,Siu Hung Chien,Kristina D. Closser,Deborah L. Crittenden,Michael Diedenhofen,Robert A. DiStasio,Hainam Do,Anthony D. Dutoi,Richard G. Edgar,Shervin Fatehi,Laszlo Fusti-Molnar,An Ghysels,Anna Golubeva-Zadorozhnaya,Joseph Gomes,Magnus W. D. Hanson-Heine,Philipp H. P. Harbach,Andreas W. Hauser,Edward G. Hohenstein,Zachary C. Holden,Thomas-C. Jagau,Hyunjun Ji,Benjamin Kaduk,Kirill Khistyaev,Jae-Hoon Kim,Jihan Kim,Rollin A. King,Phil Klunzinger,Dmytro Kosenkov,Tim Kowalczyk,Caroline M. Krauter,Ka Un Lao,Adèle D. Laurent,Keith V. Lawler,Sergey V. Levchenko,Ching Yeh Lin,Fenglai Liu,Ester Livshits,Rohini C. Lochan,Arne Luenser,Prashant Uday Manohar,Samuel F. Manzer,Shan-Ping Mao,Narbe Mardirossian,Aleksandr V. Marenich,Simon A. Maurer,Nicholas J. Mayhall,Eric Neuscamman,C. Melania Oana,Roberto Olivares-Amaya,Darragh P. O’Neill,John Parkhill,Trilisa M. Perrine,Roberto Peverati,Alexander Prociuk,Dirk R. Rehn,Edina Rosta,Nicholas J. Russ,Shaama Mallikarjun Sharada,Sandeep Sharma,David W. Small,Alexander J. Sodt,Tamar Stein,David Stück,Yu-Chuan Su,Alex J. W. Thom,Takashi Tsuchimochi,Vitalii Vanovschi,Leslie Vogt,Oleg A. Vydrov,Tao Wang,Mark A. Watson,Jan Wenzel,Alec F. White,Christopher F. Williams,Jun Yang,Sina Yeganeh,Shane R. Yost,Zhi-Qiang You,Igor Ying Zhang,Xing Zhang,Yan Zhao,Bernard R. Brooks,Garnet Kin-Lic Chan,Daniel M. Chipman,Christopher J. Cramer,William A. Goddard,Mark S. Gordon,Warren J. Hehre,Andreas Klamt,Henry F. Schaefer,Michael W. Schmidt,C. David Sherrill,Donald G. Truhlar,Arieh Warshel,Xin Xu,Alán Aspuru-Guzik,Roi Baer,Alexis T. Bell,Nicholas A. Besley,Jeng-Da Chai,Andreas Dreuw,Barry D. Dunietz,Thomas R. Furlani,Steven R. Gwaltney,Chao-Ping Hsu,Yousung Jung,Jing Kong,Daniel S. Lambrecht,WanZhen Liang,Christian Ochsenfeld,Vitaly A. Rassolov,Lyudmila V. Slipchenko,Joseph E. Subotnik,Troy Van Voorhis,John M. Herbert,Anna I. Krylov,Peter Gill,Martin Head-Gordon +156 more
TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.
RESEARCH ARTICLE Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao,Zhengting Gan,Evgeny Epifanovsky,Michael Wormit,Joerg Kussmann,Adrian W. Lange,Andrew Behn,Jia Deng,Xintian Feng,Debashree Ghosh,Matthew Goldey,Paul R. Horn,L eif,J ie Liu,I. Proynov,Ryan M. Richard,Mary A. Rohrdanz,Ryan P. Steele,Eric J. Sundstrom,H. Lee Woodcock,Dmitry Zuev,Ben Albrecht,Ethan Alguire,Brian Austin,Gregory J. O. Beran,Yves A. Bernard,Eric Berquist,Kai Brandhorst,Ksenia B. Bravaya,Shawn T. Brown,David Casanova,Chun-Min Chang,Yunqing Chen,Siu Hung Chien,Kristina D. Closser,Deborah L. Crittenden,Hainam Do,Anthony D. Dutoi,Richard G. Edgar r,Laszlo Fusti-Molnar,Anna Golubeva-Zadorozhnaya,Joseph Gomes,Andreas W. Hauser,Edward G. Hohenstein,Zachary C. Holden +44 more
TL;DR: Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.
Journal ArticleDOI
Revised self-consistent continuum solvation in electronic-structure calculations.
TL;DR: The self-consistent continuum solvation model provides a very effective and compact fit of computational and experimental data, whereby the static dielectric constant of the solvent and one parameter allow to fit the electrostatic energy provided by the polarizable continuum model with a mean absolute error of 0.3 kcal/mol on a set of 240 neutral solutes.
References
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
Journal ArticleDOI
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
Journal ArticleDOI
COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Andreas Klamt,Gerrit Schüürmann +1 more
TL;DR: In this paper, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expressions for the screening energy and its analytic gradient with respect to the solute coordinates.
Journal ArticleDOI
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
TL;DR: In this article, a method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system.
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