On the calculation of entropy from covariance matrices of the atomic fluctuations

By Ioan Andricioaei, Martin Karplus. 2001

475 citations recorded by the source corpus.

Subfields: Molecular Biology, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/0e6e438b92195dddadb398390cae036953cd9363

How researchers see this paper

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In Molecular Biology

1. Yuri Alexeev
2. D. Fedorov
3. Michael P. Mazanetz
4. Osamu Ichihara

In Physical and Theoretical Chemistry

1. Yuri Alexeev
2. Michael P. Mazanetz
3. Osamu Ichihara
4. D. Fedorov

Citations in the corpus

• GAMESS as a free quantum-mechanical platform for drug research. (2012, methodology): “Classical molecular dynamics simulations (for example: quasiharmonic analysis with the covariance) [29] are commonly used to estimate configurational entropy which will not be covered in this paper.”