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Velmurugan Kannappan - One of the best experts on this subject based on the ideXlab platform.
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Polarizable continuum studies on auxin derivatives
Journal of Molecular Liquids, 2010Co-Authors: V. Sathyanarayanamoorthi, S. Mahalakshmi, Velmurugan KannappanAbstract:The Polarizable Continuum Solvation provides a way to study the solvation properties of the compounds. The Polarizable Continuum Solvation Model (PCSM) is extended to the compounds hetero auxins. The Electrostatic Contribution of free energy of solvation of the compounds is discussed. The effects of dispersion energy, repulsion energy, cavities and the dipole moments are examined. Thermo dynamical quantities of cavitations are calculated by different methods and compare the results. Quantum mechanical self-consistent reaction fields explain the properties of the compounds satisfactorily.
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Solvation analysis of halogenated ethynyl benzenes
Journal of Molecular Liquids, 2007Co-Authors: V. Sathyanarayanamoorthi, Sundaram Gunasekaran, U. Ponnambalam, Velmurugan KannappanAbstract:The quantum mechanical solvation analysis accounts for electric and Electrostatic components of solvation by microscopic surface tension. Solvation analyses are performed for halogenated ethynyl benzene. Free energies, Electrostatic interaction, dispersion energy, repulsion energy are calculated. The systematic comparison of the Electrostatic Contribution of the free energy of solvation is carried out from the self-consistent reaction field. The effects of cavities and the dipole moments are examined. The test set consists of sixteen solvents of various range of dielectric constant.
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Solubility studies of halohexanes by a quantum mechanical method
Journal of Molecular Liquids, 2006Co-Authors: V. Sathyanarayanamoorthi, Sundaram Gunasekaran, U. Ponnambalam, Velmurugan KannappanAbstract:Solvation analysis on halohexanes has been carried out by the Polarizable Continuum Model (PCM). The Electrostatic Contribution of free energy of solvation of the compounds is discussed. The effects of dispersion energy, repulsion energy, cavities and the dipole moments are examined. The test set consists of five solvents of various range of dielectric constant. Quantum mechanical self consistent fields explain the properties of the compounds satisfactorily.
V. Sathyanarayanamoorthi - One of the best experts on this subject based on the ideXlab platform.
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Polarizable continuum studies on auxin derivatives
Journal of Molecular Liquids, 2010Co-Authors: V. Sathyanarayanamoorthi, S. Mahalakshmi, Velmurugan KannappanAbstract:The Polarizable Continuum Solvation provides a way to study the solvation properties of the compounds. The Polarizable Continuum Solvation Model (PCSM) is extended to the compounds hetero auxins. The Electrostatic Contribution of free energy of solvation of the compounds is discussed. The effects of dispersion energy, repulsion energy, cavities and the dipole moments are examined. Thermo dynamical quantities of cavitations are calculated by different methods and compare the results. Quantum mechanical self-consistent reaction fields explain the properties of the compounds satisfactorily.
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Solvation analysis of halogenated ethynyl benzenes
Journal of Molecular Liquids, 2007Co-Authors: V. Sathyanarayanamoorthi, Sundaram Gunasekaran, U. Ponnambalam, Velmurugan KannappanAbstract:The quantum mechanical solvation analysis accounts for electric and Electrostatic components of solvation by microscopic surface tension. Solvation analyses are performed for halogenated ethynyl benzene. Free energies, Electrostatic interaction, dispersion energy, repulsion energy are calculated. The systematic comparison of the Electrostatic Contribution of the free energy of solvation is carried out from the self-consistent reaction field. The effects of cavities and the dipole moments are examined. The test set consists of sixteen solvents of various range of dielectric constant.
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Solubility studies of halohexanes by a quantum mechanical method
Journal of Molecular Liquids, 2006Co-Authors: V. Sathyanarayanamoorthi, Sundaram Gunasekaran, U. Ponnambalam, Velmurugan KannappanAbstract:Solvation analysis on halohexanes has been carried out by the Polarizable Continuum Model (PCM). The Electrostatic Contribution of free energy of solvation of the compounds is discussed. The effects of dispersion energy, repulsion energy, cavities and the dipole moments are examined. The test set consists of five solvents of various range of dielectric constant. Quantum mechanical self consistent fields explain the properties of the compounds satisfactorily.
Donald G Truhlar - One of the best experts on this subject based on the ideXlab platform.
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Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
Journal of Computer-Aided Molecular Design, 2010Co-Authors: Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G TruhlarAbstract:We applied the solvation models SM8, SM8AD, and SMD in combination with the Minnesota M06-2X density functional to predict vacuum-water transfer free energies (Task 1) and tautomeric ratios in aqueous solution (Task 2) for the SAMPL2 test set. The bulk-Electrostatic Contribution to the free energy of solvation is treated as follows: SM8 employs the generalized Born model with the Coulomb field approximation, SM8AD employs the generalized Born approximation with asymmetric descreening, and SMD solves the nonhomogeneous Poisson equation. The non-bulk-Electrostatic Contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell is treated as a sum of terms that are products of geometry-dependent atomic surface tensions and solvent-accessible surface areas of the individual atoms of the solute. On average, three models tested in the present work perform similarly. In particular, we achieved mean unsigned errors of 1.3 (SM8), 2.0 (SM8AD), and 2.6 kcal/mol (SMD) for the aqueous free energies of 30 out of 31 compounds with known reference data involved in Task 1 and mean unsigned errors of 2.7 (SM8), 1.8 (SM8AD), and 2.4 kcal/mol (SMD) in the free energy differences (tautomeric ratios) for 21 tautomeric pairs in aqueous solution involved in Task 2.
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perspective on foundations of solvation modeling the Electrostatic Contribution to the free energy of solvation
Journal of Chemical Theory and Computation, 2008Co-Authors: Aleksandr V. Marenich, Christopher J. Cramer, Donald G TruhlarAbstract:require the additional inclusion of solvent for reliablyaddressing problems in liquid-phase chemistry. Methods thatinclude the solvent implicitly are especially powerful becausethey allow one to retain the minimal representation of thesolute, thereby facilitating progress with quantum mechanicalcalculations at the same high levels as those used in the gasphase,
Ramón Castañeda-priego - One of the best experts on this subject based on the ideXlab platform.
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Assessment of the Wolf method using the Stillinger–Lovett sum rules: From strong electrolytes to weakly charged colloidal dispersions
The Journal of chemical physics, 2020Co-Authors: José Marcos Falcón-gonzález, Claudio Contreras-aburto, Mayra Lara-peña, Marco Heinen, Carlos Avendaño, Alejandro Gil-villegas, Ramón Castañeda-priegoAbstract:The Ewald method has been the cornerstone in molecular simulations for modeling Electrostatic interactions of charge-stabilized many-body systems. In the late 1990s, Wolf and collaborators developed an alternative route to describe the long-range nature of Electrostatic interactions; from a computational perspective, this method provides a more efficient and straightforward way to implement long-range Electrostatic interactions than the Ewald method. Despite these advantages, the validity of the Wolf potential to account for the Electrostatic Contribution in charged fluids remains controversial. To alleviate this situation, in this Contribution, we implement the Wolf summation method to both electrolyte solutions and charged colloids with moderate size and charge asymmetries in order to assess the accuracy and validity of the method. To this end, we verify that the proper selection of parameters within the Wolf method leads to results that are in good agreement with those obtained through the standard Ewald method and the theory of integral equations of simple liquids within the so-called hypernetted chain approximation. Furthermore, we show that the results obtained with the original Wolf method do satisfy the moment conditions described by the Stillinger–Lovett sum rules, which are directly related to the local electroneutrality condition and the Electrostatic screening in the Debye–Huckel regime. Hence, the fact that the solution provided by the Wolf method satisfies the first and second moments of Stillinger–Lovett proves, for the first time, the reliability of the method to correctly incorporate the Electrostatic Contribution in charge-stabilized fluids. This makes the Wolf method a powerful alternative compared to more demanding computational approaches.
Ramon Castanedapriego - One of the best experts on this subject based on the ideXlab platform.
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assessment of the wolf method using the stillinger lovett sum rules from strong electrolytes to weakly charged colloidal dispersions
Journal of Chemical Physics, 2020Co-Authors: Jose Marcos Falcongonzalez, Marco Heinen, Carlos Avendaño, Claudio Contrerasaburto, Mayra Larapena, Alejandro Gilvillegas, Ramon CastanedapriegoAbstract:The Ewald method has been the cornerstone in molecular simulations for modeling Electrostatic interactions of charge-stabilized many-body systems. In the late 1990s, Wolf and collaborators developed an alternative route to describe the long-range nature of Electrostatic interactions; from a computational perspective, this method provides a more efficient and straightforward way to implement long-range Electrostatic interactions than the Ewald method. Despite these advantages, the validity of the Wolf potential to account for the Electrostatic Contribution in charged fluids remains controversial. To alleviate this situation, in this Contribution, we implement the Wolf summation method to both electrolyte solutions and charged colloids with moderate size and charge asymmetries in order to assess the accuracy and validity of the method. To this end, we verify that the proper selection of parameters within the Wolf method leads to results that are in good agreement with those obtained through the standard Ewald method and the theory of integral equations of simple liquids within the so-called hypernetted chain approximation. Furthermore, we show that the results obtained with the original Wolf method do satisfy the moment conditions described by the Stillinger–Lovett sum rules, which are directly related to the local electroneutrality condition and the Electrostatic screening in the Debye–Huckel regime. Hence, the fact that the solution provided by the Wolf method satisfies the first and second moments of Stillinger–Lovett proves, for the first time, the reliability of the method to correctly incorporate the Electrostatic Contribution in charge-stabilized fluids. This makes the Wolf method a powerful alternative compared to more demanding computational approaches.