Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
One key element in understanding the molecular machinery of the cell is to understand the meaning, or function, of each protein encoded in the genome. A very successful means of i...
—Recent advances in DNA sequencing techniques have led to an unprecedented accumulation and availability of molecular sequence data that needs to be analyzed. This data explosion...
The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macromolecules could in principle provide answers to some of the ...
David E. Shaw, Martin M. Deneroff, Ron O. Dror, Je...