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Computer Physics Communications, ISSN 0010-4655, 10/2019, Volume 243, Issue C, pp. 12 - 24
In traditional molecular dynamics (MD) simulations, atoms and coarse-grained particles are modeled as point masses interacting via isotropic potentials. For... 
LAMMPS | Molecular dynamics | Discrete element models | Rigid body dynamics | Parallel algorithms | Aspherical models | CONTACT | SPHERE | ALGORITHM | PHYSICS, MATHEMATICAL | DEM | DISCRETE ELEMENT METHOD | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | FLUID | FORCES | Models | Algorithms | Anisotropy | Analysis
Journal Article
Chemical Engineering Science, ISSN 0009-2509, 01/2015, Volume 121, pp. 200 - 216
Journal Article
2012, Topics in Current Chemistry, ISBN 9783642249679, Volume 307, 45
Book Chapter
Conference Proceeding
RNA, ISSN 1355-8382, 06/2008, Volume 14, Issue 6, pp. 1164 - 1173
Journal Article
MULTISCALE MODELING & SIMULATION, ISSN 1540-3459, 2009, Volume 8, Issue 1, pp. 204 - 227
Peridynamics is a formulation of continuum mechanics based on integral equations. It is a nonlocal model, accounting for the effects of long-range forces.... 
DERIVATION | DISCRETE MEDIA | DISPERSION | LONG-RANGE FORCES | molecular dynamics | PHYSICS, MATHEMATICAL | NONLINEAR ELASTICITY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONTINUOUS MODELS | CONVERGENCE | GRANULAR MATERIAL | upscaling | GRADIENT CONTINUUM-THEORIES | higher-order gradient | peridynamics | WAVE-PROPAGATION | Studies | Molecular structure | Models
Journal Article
JOURNAL OF COMPUTATIONAL PHYSICS, ISSN 0021-9991, 04/2017, Volume 334, pp. 460 - 467
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like... 
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | Anisotropy | Molecular dynamics | ALGORITHMS | PHYSICS, MATHEMATICAL | GPU | Discrete Element Method | PARALLEL
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 7, p. 074110
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 7, p. 072338
Redox processes are important in chemistry, with applications in biomedicine, chemical analysis, among others. As many redox experiments are also performed at... 
EXPLICIT SOLVENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GENERALIZED BORN | CHEMISTRY, PHYSICAL | PARTICLE MESH EWALD | REDUCTION POTENTIALS | SIMULATIONS | MODEL | PROTEINS | DISCRETE PROTONATION STATES | CYTOCHROME C | PREDICTION | Physics - Chemical Physics
Journal Article
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, 06/2010, Volume 81, Issue 6, p. 061303
The spheropolyhedra method has been used earlier for efficient and accurate molecular dynamics simulations of granular matter with particles with complex... 
SHEAR | MODELS | PHYSICS, FLUIDS & PLASMAS | FRAGMENTATION | PHYSICS, MATHEMATICAL | NUMERICAL-SIMULATION | DISCRETE ELEMENT METHOD | GRANULAR MEDIA
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 04/2017, Volume 334, p. 460
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like... 
Crystal growth | Thermodynamics | Simulation | Molecular physics | Computer simulation | Anisotropy | Granular materials | Atoms & subatomic particles | Molecular dynamics | Discrete element method | Molecular chains | Lattice vacancies
Journal Article
Biophysical Journal, ISSN 0006-3495, 05/2015, Volume 108, Issue 9, pp. 2282 - 2290
Journal Article
Computational Materials Science, ISSN 0927-0256, 2009, Volume 46, Issue 3, pp. 749 - 754
Cylindrical nano-void growth in face-centered cubic single crystal copper is studied by mean of molecular dynamics with the Embedded Atom Method. The problem... 
Nano-void growth | Molecular dynamics | Single crystal copper | Incipient yielding | Size effect | STRAIN GRADIENT PLASTICITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | DISCRETE DISLOCATION DYNAMICS | MODEL | LENGTH SCALE | FLOW | DUCTILE FRACTURE
Journal Article
JOURNAL OF MOLECULAR BIOLOGY, ISSN 0022-2836, 07/2011, Volume 410, Issue 2, pp. 316 - 328
Amyloid beta-protein (A beta) is central to the pathology of Alzheimer's disease. Of the two predominant A beta alloforms, A beta(1-40) and A beta(1-42), the... 
amyloid beta protein assembly | toxicity inhibitors | ALPHA-HELIX | A-BETA-42 | coarse-grained protein model | ALZHEIMERS-DISEASE | BIOCHEMISTRY & MOLECULAR BIOLOGY | PROTEIN OLIGOMERIZATION | MODEL | NEUROTOXICITY | AMYLOID-BETA | structure-toxicity relationship | NEURONS | discrete molecular dynamics | AGGREGATION | TRANSGENIC MICE
Journal Article
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