Add to ORKGWe are designing and developing the algorithms for molecular dynamics (MD) simulations with large systems ( ∼ 1010 particles) over reasonably long time (tens of µs). The motivation came from a request from computationa
Multipole-based algorithms allow for reduction in the effort required to solve the N - body problem ...
We estimate that a novel architecture massively parallel computer, the QCDOC, can integrate molecula...
Parallel computer programs are used to speed up the calculation of computationally-demanding scienti...
Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A ...
Computational chemistry allows researchers to experiment in sillico: by running a computer simulatio...
For realistic modeling of materials, a molecular-dynamics (MD) algorithm is developed based on multi...
For the purpose of molecular dynamics simulations of large biopolymers we have developed a new metho...
ABSTRACT: Within molecular dynamics simulations of protein]solvent systems the exact evaluation of l...
Computer simulations of complex particle systems play an increasingly important role across a broad ...
. We describe results obtained from a new implementation of Hockney's Particle-Particle Particl...
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charg...
Within molecular dynamics simulations of protein–solvent systems the exact evaluation of long-range ...
The appropriate treatment of long-range Coulombic forces is an area of great interest in the biomole...
We report the design and performance of a computational molecular dynamics (MD) code for 400 million...
ABSTRACT: Numerical experiments are performed on a 36,000-atom protein]DNA]water simulation to ascer...
Multipole-based algorithms allow for reduction in the effort required to solve the N - body problem ...
We estimate that a novel architecture massively parallel computer, the QCDOC, can integrate molecula...
Parallel computer programs are used to speed up the calculation of computationally-demanding scienti...
Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A ...
Computational chemistry allows researchers to experiment in sillico: by running a computer simulatio...
For realistic modeling of materials, a molecular-dynamics (MD) algorithm is developed based on multi...
For the purpose of molecular dynamics simulations of large biopolymers we have developed a new metho...
ABSTRACT: Within molecular dynamics simulations of protein]solvent systems the exact evaluation of l...
Computer simulations of complex particle systems play an increasingly important role across a broad ...
. We describe results obtained from a new implementation of Hockney's Particle-Particle Particl...
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charg...
Within molecular dynamics simulations of protein–solvent systems the exact evaluation of long-range ...
The appropriate treatment of long-range Coulombic forces is an area of great interest in the biomole...
We report the design and performance of a computational molecular dynamics (MD) code for 400 million...
ABSTRACT: Numerical experiments are performed on a 36,000-atom protein]DNA]water simulation to ascer...
Multipole-based algorithms allow for reduction in the effort required to solve the N - body problem ...
We estimate that a novel architecture massively parallel computer, the QCDOC, can integrate molecula...
Parallel computer programs are used to speed up the calculation of computationally-demanding scienti...