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Dynamics of proton transfer and enzymatic activity

✍ Scribed by Pavol Baňacký


Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
700 KB
Volume
13
Category
Article
ISSN
0301-4622

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Reactive force fields for proton transfe
✍ Sven Lammers; Stephan Lutz; Markus Meuwly 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 815 KB

## Abstract A force field‐inspired method based on fitted, high‐quality multidimensional potential energy surfaces to follow proton transfer (PT) reactions in molecular dynamics simulations is presented. In molecular mechanics with proton transfer (MMPT) a system is partitioned into a region where