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Proton transfer dynamics in polyglycine

✍ Scribed by F. Fillaux; M.H. Baron; N. Leygue; J. Tomkinson; G.J. Kearley


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
185 KB
Volume
213-214
Category
Article
ISSN
0921-4526

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## 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