Abstract
Opportunities given by density functional theory in pathological calcifications
Highlights
De calcium, en rapport avec la formation osseuse et les calculs rénaux, seront examinées
Density Functional Theory has made the study of biomaterials feasible in the past years leading to better understanding of causes and possible treatments of related pathologies
Afterwards, a selection of recent publications will be presented, dedicated to chemical compounds—namely calcium oxalate (COM and Calcium oxalate dihydrate (COD)) and calcium phosphate—that have been identified in pathological calcifications
Summary
The existence of a wave function for every measurable system is one of the fundamental postulates of quantum mechanics. A further issue of DFT is that it is inherently not capable of well-describing dispersion forces that are responsible for many chemical phenomena of interest This means that specific corrections need to be introduced to circumvent this problem as, the magnitude of a dispersion interaction is small, they dominate the behaviour of neutral physical systems at intermediate distance ranges (>0.5 nm). A plethora of methods and approximations exist, whereby the pairwise dispersion correction series proposed by Grimme et al [23,24,25,26] are arguably the most popular It is an intuitive correction term, based on the interaction between two multipoles, that is orders of magnitudes cheaper to calculate than DFT itself, making it very suitable for the calculation of large systems. The fitting parameters for the most common density functional are readily available the end-user should evaluate carefully whether the fitted parameters apply for the specific system of interest
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