David E. Shaw

TL;DR: The simulator, BookSim, is designed for simulation flexibility and accurate modeling of network components and offers a large set of configurable network parameters in terms of topology, routing algorithm, flow control, and router microarchitecture, including buffer management and allocation schemes.

TL;DR: The results suggest that force fields have improved over time, and that the most recent versions, while not perfect, provide an accurate description of many structural and dynamical properties of proteins.

TL;DR: A new water model is created, TIP4P-D, that approximately corrects for deficiencies in modeling water dispersion interactions while maintaining compatibility with existing physics-based models and represents a significant step toward extending the range of applicability of MD simulations to include the study of (partially or fully) disordered protein states.

TL;DR: The technique employed, which does not assume any prior knowledge of the binding site's location, may prove particularly useful in the development of allosteric inhibitors that target previously undiscovered binding sites.

TL;DR: An atomic-level description of the binding process suggests opportunities for allosteric modulation and provides a structural foundation for future optimization of drug–receptor binding and unbinding rates.