Thermodynamic Integration in 3n Dimensions Without Biases or Alchemy for Protein Interactions

Thermodynamic Integration in 3n Dimensions Without Biases or Alchemy for Protein Interactions

Thermodynamic integration (TI), a powerful formalism for computing Gibbs free energy, has been implemented for many biophysical processes with alchemical schemes that require delicate human efforts to choose/design biasing potentials for sampling the desired biophysical events and to remove their ar...

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Bibliographic Details
Main Author: Liao Y. Chen
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-06-01
Series:Frontiers in Physics
Subjects:
free energy
protein interaction
thermodynamic integration
molecular recognition
hydration energy
molecular modeling
Online Access:https://www.frontiersin.org/article/10.3389/fphy.2020.00202/full

Internet

https://www.frontiersin.org/article/10.3389/fphy.2020.00202/full

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