Download Inverse mapping

examples of Gibbs free energy calculations
MD simulation of C350H702 adsorbed onto a
planar graphite surface at room temperature.
can see, visually,
the competition
between enthalpy
and entropy
polymer
nanocomposite
(c350.avi)
Functionalization of carbon nanotubes with peptides
Functionalization of carbon nanotubes with peptides
Reversible cyclic peptides
There is an unfavorable
peptide conformational
entropy change upon
association with SWNTs.
However, the entropically favorable
release of structured water due to
the peptide - SWNT association
counterbalances the loss of
peptide entropy.
Drug binding to protein targets
View at atomic resolution showing how candidate drug BI-7273 fits
precisely in BRD9's deep binding pocket (a leukemia drug target).
Drug binding to protein targets
Drug binding to protein targets
Computational drug
binding ΔG calculations
often involve elaborate
thermodynamic cycles.
Molecular Self-Assembly
(from Science 1991, 254, 1312– 1319)
TMV is a helical virus composed of
2130 identical protein units, each with
158 amino acid residues, that form the
viral protein coat around a single
stretch of RNA that comprises 6400
nucleotides.
An example of a complex
self-assembling biological
nanostructure is tobacco
mosaic virus (TMV).
The assembly process
is entropically driven !
Molecular Self-Assembly
(from Science 1991, 254, 1312– 1319)
Thermodynamic issues in molecular self-assembly
The loss in conformational entropy
in freezing a freely rotating bond
contributes approximately –TΔS =
+ 3 kJ/mol to ΔG.
The loss in translational entropy on
bringing together two particles originally
at millimolar concentration contributes
approximately –TΔS = + 23 kJ/mol to ΔG.
The entropically favorable release of structured
water on association of hydrophobic regions of
aggregating molecules is an important
contribution to overcoming the unfavorable loss
of translational entropy in this aggregation.