Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4.
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ABSTRACT:
SUBMITTER: Wright DW
PROVIDER: S-EPMC6461631 | biostudies-literature | 2019 Apr
REPOSITORIES: biostudies-literature
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Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4.
Wright David W DW Wan Shunzhou S Meyer Christophe C van Vlijmen Herman H Tresadern Gary G Coveney Peter V PV
Scientific reports 20190412 1
As the application of computational methods in drug discovery pipelines becomes more widespread it is increasingly important to understand how reproducible their results are and how sensitive they are to choices made in simulation setup and analysis. Here we use ensemble simulation protocols, termed ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent), to investigate the sensitivity of the popular molecular mechanics Poisson-Boltzmann surface area (MMPBSA) met ...[more]
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