The fields of rational drug design and protein engineering benefit from accurate free energy calculations based on molecular dynamics simulations. A thermodynamic integration scheme is often used to calculate changes in the free energy of a system by integrating the change of the system's Hamiltonia
New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations
β Scribed by Gapsys, Vytautas; Seeliger, Daniel; de Groot, Bert L.
- Book ID
- 119945034
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 496 KB
- Volume
- 8
- Category
- Article
- ISSN
- 1549-9618
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