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Chronic Beryllium Disease
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Investigating the thermodynamics of formation for Be-Peptide complexes inside alveolar macrophage phagolysosomes using computational methods is an economical and efficient way of learning about the Chronic Beryllium Disease's (CBD) mechanism of operation. Computational models of potential Be-Petide complexes could be used to determine the most likely structure and composition of the complex that is formed during CBD. In turn, the most likely model and its thermodynamics of formation and dissolution can be an asset to discovering the role played by mutations in the TH CD4+ receptors that are believed to trigger the characteristic autoimmune response present in this disease. While research has already been done to determine what kind of mutations in the CD4+ receptors are associated with CBD, not much is known about how they make someone susceptible to CBD. Very little is known about the Be antigens acting in this stage of the disease, and therefore, very little can be know about how CD4+ receptor mutations interact with them to cause CBD. Therefore, this research can yield result with important medical and toxicological implications.

To estimate the structure and stability of CBD causing Be-peptide complex/es this study will make molecular models of possible complexes and determine their stability in phagolysosomal fluid by using quasi-chemical theory to add the dissolution effect to the energies of formation for the complexes. This energetic information can then be used to calculate a pseudo pKa for each complex and use a multiple equlibria calculation scheme to determine the preponderance of each cluster at different pHs, or most importantly at phagolysosomal pH. Logical first trys would be the Be-peptide complexes of Be2+, BeOH+ and BeH+, with these berillia species attached at the carboxyl terminus of the peptide. After studying these complexes, new and better guesses can be follow accordingly until one or a set of very stable complexes is/are found.