MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.
By Bill R. Miller, T. McGee, Jason M. Swails, Nadine Homeyer, Holger Gohlke, Adrian E. Roitberg. Journal of Chemical Theory and Computation, 2012
4,086 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology
View Paper: https://www.semanticscholar.org/paper/c8fbd2e8a5b818cd3ee0748795282be58647b883
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In Atomic and Molecular Physics, and Optics
In Molecular Biology
Citations in the corpus
- The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities (2015, methodology): “The MM/PBSA approach was originally developed for the AMBER software [7,8] and several automated versions have been presented [35,36].”
- Recent Developments and Applications of the MMPBSA Method (2018, methodology): “Among the classical simulation methods, the Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach (Srinivasan et al., 1998; Kollman et al., 2000; Gohlke and Case, 2004; Yang et al., 2011; Miller et al., 2012; Wang C. H. et al., 2016) has emerged as an efficient and reliable method to ”