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Showing 1 to 13 of 13 for “"Solvation Models"”.
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Computational Investigation of Spin Traps Using Hybrid Solvation Models.
… intermolecular hydrogen bonding. Most dielectric solvation models such as the polarized continuum model and COSMO are incapable of direct determination of solvent-spin trap chemical interactions. To examine this, hybrid models incorporating COSMO for long range effects and discrete solvent …
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Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
… from ab initio calculations. An overview of solvation thermodynamics is given that relates computational chemistry to phenomenological thermodynamics for common equilibrium expressions. Special attention is paid to fully understanding the role of activity coefficients, standard states, and …
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Advances in Computational Solvation Thermodynamics
… the free energy, entropy and enthalpy of solvation from molecular simulations. Solvation thermodynamics of model compounds provides quantitative measurements used to analyze the stability of protein conformations in aqueous milieus. Solvation free energies govern the favorability of the …
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Predictive kinetic modeling of low-temperature hydrocarbon oxidation
… kinetics with mass/momentum/energy balance models. This thesis presents several contributions employing high-level electronic structure calculations, reaction rate theory, automated kinetic modeling and empirical correlations to further our mechanistic understanding of low-temperature …
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Ethylenediamine: Modelling of Its Conformers and Its Chelating Ability with Zinc (II) Complexes in Aqueous Solution
… is to examine the performance of Continuum Solvation Models (CSMs) for the quantum chemistry prediction of the thermodynamics of an entropy-dominated reaction. The chelation reaction Zn(NH3)42+ + 2 en Zn(en)22+ + 4 NH3 (en = 1,2-ethylenediamine) is the chosen reaction. Quantum chemistry …
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Random search conformational analysis of piperazine and piperadine analogs of GBR12909 : implicit aqueous solvation effects
… implicit solvent model. Two force-field/charge models were employed in the analysis: the Tripos force field with Gasteiger-Huckel charges and the MMFF94 force field with MMFF94 charges. The effect of solvent on the location of minima in multi-dimensional torsional angle space was studied by …
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Computational Studies of Protonated Cyclic Ethers and Benzylic Organolithium Compounds
… in THF solution. Incorporation of secondary solvation in the form of Onsager and PCM single-point calculations showed an increase in exothermicity of IPS. Application of a continuum solvation model (Onsager) during optimization at the B3LYP/6-31G* level of theory produced significant changes …
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Theoretical Simulations of Optical Rotation and Raman Optical Activity of Molecules in Solution
… response in the condensed phase using continuum solvation models and point charge solvent model, although more efficient than explicit solvent treatments, are often inadequate for describing induced chirality effects. The lack of a priori knowledge of solvent-solute interactions and their …
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Investigating the effect of charge hydration asymmetry and incorporating it in continuum solvation framework
… of the molecule of interest. Implicit solvent models, in which solvent molecules are replaced by a continuous dielectric, have become a popular alternative to explicit solvent methods. However, implicit solvation models often lack various microscopic details which are crucial for accuracy. One …
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Reaction mechanism of solvated n-BuLi with thiophene in THF: A theoretical and spectroscopic study
… modelling protocol (involving two unique solvation models) was implemented for the full investigation into the reaction mechanism of n-BuLi with mono-halogenated (bromine and chlorine) thiophene in THF. The reaction analysis yielded full characterisation of the reaction energy profiles and …
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Enzyme-Catalyzed Phosphoryl Transfer Reactions: Energetics of Transition States and Vanadate Analogues in Aqueous Solution
… structural and electronic analogue of phosphate. Solvation effects are significant contributors to the reaction free energies and activation barriers of organic phosphate hydrolysis reactions. The methanolysis of dimethyl phosphate (DMP) and dimethyl vanadate (DMV) as well as acetyl phosphate …
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Molecular studies of aggrecan : experiments and simulations
… This MD simulation study developed an implicit solvation model of three types of tetrasaccharides of both sulfated and unsulfated chondroitin, namely, chondroitin 4-sulfate (C4S), chondroitin 6-sulfate (C6S) and chondroitin (CN). In this model, water is treated implicitly as a continuum medium …
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COMPUTATIONAL MULTISCALE INVESTIGATIONS OF BIOLOGICAL MOLECULES
… modelling techniques, such as coarse-grained models, this research endeavors to highlight and possibly propose ways to overcome the limitations of conventional simulations and offer a comprehensive understanding of the complex dynamics governing these biomolecules. Chapter 1 The first chapter …