Augmenting the anisotropic network model with torsional potentials improves PATH performance, enabling detailed comparison with experimental rate data
PATH algorithms for identifying conformational transition states provide computational parameters—time to the transition state, conformational free energy differences, and transition state activation energies—for comparison to experimental data and can be carried out sufficiently rapidly to use in t...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC and ACA
2017-05-01
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| Series: | Structural Dynamics |
| Online Access: | http://dx.doi.org/10.1063/1.4976142 |