Abstract: In biomolecular simulations intensive computations are spent in nonbonded interactions kernels, i.e., electrostatic interactions. Therefore this part can be considered as...
Our goal is to provide a top-down approach to biomolecular computation. In spite of widespread discussion about connections between biology and computation, one question seems not...
The interactions of large molecules with surfaces and with each other are strongly dependent upon their surface, rather than their bulk properties. In addition, the local properti...
Process algebras are widely used for defining the formal semantics of concurrent communicating processes. In process algebra, concurrent processes can be specified to execute di...
We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program N...
Robert Brunner, James C. Phillips, Laxmikant V. Ka...