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National Repository of Grey Literature 11 records found  previous11 - 11  jump to record: Search took 0.01 seconds. 
Distribution of ions at surfaces of hydrated proteins
 Heyda, Jan ; Barvík, Ivan (referee) ; Jungwirth, Pavel (advisor)
By means of molecular dynamics simulations we have systematically investigated the behavior of positively charged amino acids - arginine, lysine, and histidine in salt solutions. Salt always contained potassium cation and anions from the halide group. Both simple salts and binary salt solutions were investigated. Primarily, we have quantified the level of interaction of anions with amino acids. Also, the interaction sites were defined together with their role in cumulative interactions. The interaction was quantified by means of density maps, contacts, and cumulative sums with respect to individual parts of the amino acid. All simulations were done both with nonpolarizable and polarizable force fields. A significant difference in behavior between fluoride and other halides was observed in all cases. Fluoride preferentially interacted with the charged part of amino acids, while interactions of other halides were spread over the whole amino acid.
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National Repository of Grey Literature : 11 records found   previous11 - 11  jump to record:
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1 Heyda, Jiří
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