A replica-exchange approach to computing peptide conformational free energies

DOI10.1080/08927021003720546zbMath1202.92005OpenAlexW2066934381MaRDI QIDQ3064614

M. Scott Shell

Publication date: 22 December 2010

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927021003720546

zbMATH Keywords

free energiespeptidesreplica exchangeconformations

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Biochemistry, molecular biology (92C40) Biophysics (92C05)

Cites Work

• AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

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