Background: The system-level dynamics of many molecular interactions, particularly protein-protein interactions, can be conveniently represented using reaction rules, which can be...
Joshua Colvin, Michael I. Monine, Ryan N. Gutenkun...
Background: Stochastic simulation has become a useful tool to both study natural biological systems and design new synthetic ones. By capturing the intrinsic molecular fluctuation...
Howard Salis, Vassilios Sotiropoulos, Yiannis N. K...
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
Molecular Dynamics simulations have become an interesting target for acceleration using Field-Programmable Gate Arrays (FPGA). Still to be attempted completely in FPGA hardware is...
Energy minimization algorithms for bio-molecular systems are critical to applications such as the prediction of protein folding. Conventional energy minimization methods such as th...
Xiaochun Weng, Lutz Hamel, Lenore M. Martin, Joan ...