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MIND - BAR
for interaction free energy
Case Study for MIND - BAR
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MIND - BAR
MIND
MIND-QM/MM Docking
Water Pharmacophore
MIND - AIMD
Globular AIMD
Membrane AIMD
PPI AIMD
LNP AIMD
PROTAC AIMD
MIND - BAR
for interaction free energy
for interaction free energy
Case Study for MIND - BAR
Platform
▼
MIND
MIND-QM/MM Docking
Water Pharmacophore
MIND - AIMD
Globular AIMD
Membrane AIMD
PPI AIMD
LNP AIMD
PROTAC AIMD
MIND - BAR
for interaction free energy
Case Study for MIND - BAR
Platform
>
MIND - BAR
>
for interaction free energy
MIND - BAR
From The Mind Come Drugs of the Future
for interaction free energy
Case Study for MIND - BAR
Principles of
MIND-BAR
Application of
MIND-BAR
Free Energy using
Implicit / Explicit solvent
Method
Explicit Solvent
(all-atom description)
Implicit Solvent
(Continuum description)
Pros
Full details on the molecular structures
Realistic physical picture
of the system
No explicit solvent atoms
Treatment of solute at highest level possible (QM)
Cons
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