Conformation-driven computing: simulating the context-conformation-action loop

The T-Taxol conformation.

T-Taxol is a proposal for the bioactive conformation of paclitaxel (PTX) derived from fitting ligand conformations to the electron crystallographic (EC) density. Although confirmed by a number of studies, some structural ambiguities based on the interpretation of two solid-state REDOR (13)C-(19)F distances in a fluorinated PTX derivative remain. An evaluation of the static and dynamic propertie...

Conformation Dynamics

This article surveys the present state of the transfer operator approach to the effective dynamics of metastable dynamical systems and the variety of algorithms associated with it.

TAP Association Influences the Conformation

The prediction of molecular conformation.

Although the art of predicting molecular conformation has not yet reached maturity, it is no longer in its infancy. On the one hand, model-building techniques taking account of van der Waals’ radii and hydrogen bonding have been used to interpret ambiguous experimental data, leading Pauling & Corey to the a-helix and B-pleated sheet, and Watson & Crick to the double helix of DNA. On the other h...

The Conformation of Horse Heart

The covalently bound heme moiety in horse heart cytochrome c was cleaved from the polypeptide chain by reaction with silver sulfate in acidic solution. The apoprotein was extracted with acid acetone, treated with 2-mercaptoethanol, and subjected to differential sedimentation to remove the heme moiety, protein bound silver, and polymerized apoprotein, respectively. Monomeric apocytochrome c has ...