: FPGA-based acceleration of molecular dynamics (MD) has been the subject of several recent studies. Here we describe a new non-bonded force computation pipeline implemented on a 2...
Background: Defensins comprise a group of antimicrobial peptides, widely recognized as important elements of the innate immune system in both animals and plants. Cationicity, rath...
Soja Saghar Soman, Krishnankutty Chandrika Sivakum...
Abstract: FPGA-based acceleration of molecular dynamics (MD) has been the subject of several recent studies. Implementing long-range forces, however, has only recently been address...
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...
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
Wolfram Stacklies, Christian Seifert, Frauke Graet...