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Adaptively Restrained Particle SimulationsDynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel ComputersComplex network analysis of CA3 transcriptome reveals pathogenic and compensatory pathways in refractory temporal lobe epilepsyCutoff Errors in the Ewald Summation Formulae for Point Charge SystemsA generalized Poisson and Poisson-Boltzmann solver for electrostatic environmentsA hierarchical algorithm for fast Debye summation with applications to small angle scatteringGeometric diffusions as a tool for harmonic analysis and structure definition of data: multiscale methods.Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.Message-passing implementation of the data diffusion communication model in fast multipole methods: large scale biomolecular simulations.An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraintsGaussian split Ewald: A fast Ewald mesh method for molecular simulation.Ionic solvation studied by image-charge reaction field method.Turbulent flow properties of large-scale vortex systemsPoint charges optimally placed to represent the multipole expansion of charge distributions.Order N algorithm for computation of electrostatic interactions in biomolecular systemsGeneralized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.Parallel implementation of a direct method for calculating electrostatic potentials.Discretization of the induced-charge boundary integral equation.Fast multipole methods for particle dynamicsExtension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities.Statistical estimation of the protein-ligand binding free energy based on direct protein-ligand interaction obtained by molecular dynamics simulation.Improved estimation of protein-ligand binding free energy by using the ligand-entropy and mobility of water moleculesAUTOMATIC GENERATION OF FFT FOR TRANSLATIONS OF MULTIPOLE EXPANSIONS IN SPHERICAL HARMONICS.An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions.Biomolecularmodeling and simulation: a field coming of age.Computer simulations of single particles in external electric fields.Implicit level set algorithms for modelling hydraulic fracture propagation.Competitive effects between stationary chemical reaction centres: a theory based on off-center monopoles.Application of Large-Scale Inversion Algorithms to Hydraulic Tomography in an Alluvial Aquifer.Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations.Efficient Brownian dynamics simulation of DNA molecules with hydrodynamic interactions in linear flows.Multipole Vortex Blobs (MVB): Symplectic Geometry and Dynamics.Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm.The fast multipole method and point dipole moment polarizable force fields.Wavelet and multiscale methods for operator equationsComparison of scalable fast methods for long-range interactions.Molecular dynamics simulation of 7, 8-dihydro-8-oxoguanine DNA.Double asymptotic expansion of three-center electronic repulsion integrals.Structural characterization of vivapain-2 and vivapain-3, cysteine proteases from Plasmodium vivax: comparative protein modeling and docking studies.Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules.
P2860
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P2860
description
article
@en
im Dezember 1987 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 1987
@uk
name
A fast algorithm for particle simulations
@en
A fast algorithm for particle simulations
@nl
type
label
A fast algorithm for particle simulations
@en
A fast algorithm for particle simulations
@nl
prefLabel
A fast algorithm for particle simulations
@en
A fast algorithm for particle simulations
@nl
P1476
A fast algorithm for particle simulations
@en
P2093
P304
P356
10.1016/0021-9991(87)90140-9
P577
1987-12-01T00:00:00Z