Platform>MIND - BAR>for interaction free energy


From The Mind Come Drugs of the Future

Principles of

Application of

Free Energy using
Implicit / Explicit solvent

Method Explicit Solvent

(all-atom description)

Implicit Solvent

(Continuum description)

  • Full details on the molecular structures
  • Realistic physical picture of the system
  • No explicit solvent atoms
  • Treatment of solute at highest level possible (QM)
  • Many atoms --> expensive
  • Long runs required to equilibrate solvent to solute
  • Often solvent ans solute are not polarizable
  • Large fluctuations due to use of small system size
  • Need to define an artificial boundary between the solute and solvent
  • No "good" model for treating short range effects (dispersion and cavity)

Algorithm of BAR
(Bennett Acceptance Ratio) Free Energy

Strategy of MIND-BAR v1.0

Application of MIND-BAR to MIND-BAR using ML/DL