examples of Gibbs free energy calculations

can see, visually, the competition between enthalpy and entropy MD simulation of C350H702 adsorbed onto a planar graphite surface at room temperature. (c350.avi) can see, visually, the competition between enthalpy and entropy polymer nanocomposite

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.