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We present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies. Based on calculated free energies of solvation and reaction profiles in gas phase, we set up a unified scheme to predict reaction profiles in solution. The predicted solvation free energies and reaction barriers are compared with experimental results for twenty bimolecular nucleophilic substitution reactions. These comparisons show that our hybrid solvation model can predict reliable solvation free energies and reaction barriers for chemical reactions of small molecules in aqueous solution.
This article was published in the following journal.
Name: Chemphyschem : a European journal of chemical physics and physical chemistry
We describe the development and implementation of a quasi-equilibrium hydration shell model of biomolecular solvation with adaptive boundaries. Applying the model to microsecond-long molecular dynamic...
The solvation effect on the kinetic rattling behaviour of the hydrated excess proton H+(aq) in water is theoretically modeled by using density functional theory (DFT) and the quantum chemical cluster ...
For proteins in solvent mixtures, the relative abundances of each solvent in their solvation shell have a critical impact on their properties. Preferential solvation of a series of proteins in water-g...
The absolute solvation energies (free energies and enthalpies) of the proton in ammonia are used to compute the pK of species embedded in ammonia. They are also used to compute the solvation energies ...
Protic ionic liquids (PILs) in solution especially in water have attracted more and more attention due to their unique properties. The solvation of PILs in water is important to their properties and a...
This study will be a prospective, non-randomized evaluation of the Tritanium® Primary Acetabular Shell for primary total hip replacement (THR) with a cementless application in a consecuti...
Using customized Xenograft bone shell with mixture of autogenous and xenograft particulate in modified cortical shell technique. by 3D printed model from The CT scans segmentation by speci...
Patients having radiotherapy to their head and neck wear an immobilisation shell to prevent patient movement and improve treatment accuracy. These shells tend to cover the face and have th...
The purpose of this study is to review the performance and success rate of an FDA approved cementless hip replacement part called the Trident II Tritanium Acetabular Shell. The study will ...
The primary objective of this study is to obtain implant survivorship and clinical outcomes data for the commercially available G7 BiSpherical Acetabular Shell.
Screening techniques first developed in yeast to identify genes encoding interacting proteins. Variations are used to evaluate interplay between proteins and other molecules. Two-hybrid techniques refer to analysis for protein-protein interactions, one-hybrid for DNA-protein interactions, three-hybrid interactions for RNA-protein interactions or ligand-based interactions. Reverse n-hybrid techniques refer to analysis for mutations or other small molecules that dissociate known interactions.
Statistical formulations or analyses which, when applied to data and found to fit the data, are then used to verify the assumptions and parameters used in the analysis. Examples of statistical models are the linear model, binomial model, polynomial model, two-parameter model, etc.
A method of measuring the effects of a biologically active substance using an intermediate in vivo or in vitro tissue or cell model under controlled conditions. It includes virulence studies in animal fetuses in utero, mouse convulsion bioassay of insulin, quantitation of tumor-initiator systems in mouse skin, calculation of potentiating effects of a hormonal factor in an isolated strip of contracting stomach muscle, etc.
Theoretical models simulating behavior or activities in nursing, including nursing care, management and economics, theory, assessment, research, and education. Some examples of these models include Orem Self-Care Model, Roy Adaptation Model, and Rogers Life Process Model.
Implants used to reconstruct and/or cosmetically enhance the female breast. They have an outer shell or envelope of silicone elastomer and are filled with either saline or silicone gel. The outer shell may be either smooth or textured.