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: An Ab Initio Molecular Dynamics Study

โœ Scribed by Sarnthein, Johannes; Pasquarello, Alfredo; Car, Roberto


Book ID
123613857
Publisher
The American Physical Society
Year
1995
Tongue
English
Weight
248 KB
Volume
74
Category
Article
ISSN
0031-9007

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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