Article

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

2017-06-16

Abstract excerpt

<h4>ABSTRACT</h4> Thermodynamic integration (TI), a powerful formalism for computing the Gibbs free energy, has been implemented for many biophysical processes characterized by one-dimensional order parameters with alchemical schemes that require delicate human efforts to choose/design biasing potentials for sampling the desired biophysical events and to remove their artifactitious consequences afterwards. Theore...

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Literature Corpus work: 789a95cb-940b-57bb-8a2f-db67f5fa86d6
DOI: 10.1101/150870

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