Desmond - Drug design software

Desmond's combined speed and accuracy make possible long time scale molecular dynamics simulations, allowing users to examine events of great biological and pharmaceutical importance. Seamlessly integrated with Maestro, Desmond provides comprehensive setup, simulation, and analysis tools.


Biological systems are dynamic in nature; analyzing their motion at the molecular and atomistic level is therefore essential to understanding key biological phenomena. For decades, there has been keen interest in modeling the dynamic aspects of protein structure and function, and molecular dynamics (MD) simulation stands alone as the fundamental computational tool for capturing dynamic events of scientific interest and pharmaceutical relevance. More recently, static structure-based approaches, such as docking and virtual screening, have made important strides in advancing drug discovery. MD, especially when coupled with these other computational tools, will open the door to addressing the many drug discovery problems for which the dynamic nature of proteins cannot be ignored, as in the mechanisms of highly mobile membrane proteins and in ligand-induced conformational changes of active sites.

Many biological phenomena of scientific and pharmaceutical interest occur on time scales that are computationally demanding to simulate. A high-performance MD code, together with continuously advancing computer hardware technologies, can be used to perform simulations on time scales that illuminate these important biological processes. Desmond, a newly developed MD code created by D. E. Shaw Research, provides an unprecedented combination of parallel scalability, simulation throughput, and scientific accuracy to achieve these goals. 

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