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SciRep_BRD4_ESMACS.pdf (3.79 MB)

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

revised on 04.03.2019, 12:48 and posted on 04.03.2019, 16:49 by David Wright, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney
We investigate the robustness of our ensemble molecular dynamics binding free energy protocols, known as ESMACS, to different choices of forcefield, starting structure and analysis. ESMACS is based on MMPBSA and we examinge the influence of multiple trajectories, explicit water molecules and estimates of the entropic contribution to the binding free energy.

Simulation input and binding affinity calculation data:


ComPat (EU H2020: 671564)

CompBioMed (EU H2020: 67545)

VECMA (EU H2020: 800925)

INSPIRE (US DoE: DE-AC05-00OR22725)


Email Address of Submitting Author


University College London


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

Post first review edits