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Proton dynamics in an enzyme model substrate: an ab initio molecular dynamics study

✍ Scribed by S. Pantano; F. Alber; P. Carloni


Book ID
114140923
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
322 KB
Volume
530
Category
Article
ISSN
0166-1280

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In serine proteases (SPs), the Hbond between His57 and Asp102 and that between Gly193 and the transition state intermediate play a crucial role in enzymatic function. To shed light on the nature of these interactions, we have carried out ab initio molecular dynamics simulations on complexes represen