Biological dynamic systems targeting

Scheme 5.1 Early examples of potentially dynamic systems targeting biological entities. See...

Disulfide bond formation was introduced into DCC as a powerful reaction for the construction of dynamic systems in the late 1990s in separate reports from the groups of Still [19], Sanders [20], and Lehn [21]. Given the fundamental role played by thiol oxidation in biology, it is no surprise that the reaction is highly compatible with protein targets. Disulfide exchange... 

Our work is targeted to biomolecular simulation applications, where the objective is to illuminate the structure and function of biological molecules (proteins, enzymes, etc) ranging in size from dozens of atoms to tens of thousands of atoms today, with the desire to increase this limit to millions of atoms in the near future. Such molecular dynamics (MD) simulations simply apply Newton s law to each atom in the system, with the force on each atom being determined by evaluating the gradient of the potential field at each atom s position. The potential includes contributions from bonding forces. 

Pump-probe diffraction techniques offer exciting new ways to probe transient structures in molecular, nanoscale, and biological systems. For dilute systems, or very small targets, electron diffraction is the preferred tool, because the cross sections for scattering of electrons from molecules are very large. In our research we show that pump-probe electron diffraction is an excellent technique to probe the dynamics of chemical reactions in the rarified environment of jet expansions, and for probing the diffraction signatures of individually excited vibronic states. 

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