Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.
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Recent advances in QM/MM free energy calculations using reference potentialsMechanism of lignin inhibition of enzymatic biomass deconstructionGROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.Hierarchical Multiscale Modeling of Macromolecules and their AssembliesBehavior of solvent-exposed hydrophobic groove in the anti-apoptotic Bcl-XL protein: clues for its ability to bind diverse BH3 ligands from MD simulations.Carbohydrate force fieldsEnhanced sampling techniques in molecular dynamics simulations of biological systems.Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics.Parallel Generalized Born Implicit Solvent Calculations with NAMD.Computer Simulations of Voltage-Gated Cation ChannelsMultiscale simulation of microbe structure and dynamics.GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.Long-ranged contributions to solvation free energies from theory and short-ranged models.Biomolecular dynamics: order-disorder transitions and energy landscapesMultiscale macromolecular simulation: role of evolving ensembles.Non-Ewald methods: theory and applications to molecular systems.Graphics processing units in bioinformatics, computational biology and systems biology.Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation.Trajectory NG: portable, compressed, general molecular dynamics trajectories.Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose.Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: analysis of the accuracy and application to liquid systems.Simple and accurate scheme to compute electrostatic interaction: zero-dipole summation technique for molecular system and application to bulk water.Nanoscale Engineering of Designer Cellulosomes.Efficient solutions of self-consistent mean field equations for dewetting and electrostatics in nonuniform liquids.Light-induced dilation in nanosheets of charge-transfer complexes.A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.A long-range electrostatic potential based on the Wolf method charge-neutral condition
P2860
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P2860
Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.
description
2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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2009年学术文章
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2009年学术文章
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name
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@en
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@nl
type
label
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@en
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@nl
prefLabel
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@en
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@nl
P50
P356
P1476
Scaling of Multimillion-Atom B ...... on a Petascale Supercomputer.
@en
P2093
Benjamin Lindner
P304
P356
10.1021/CT900292R
P577
2009-10-01T00:00:00Z