Results 31 to 40 of about 602,983 (281)
Efficient numerical simulation of granular matter using the Bottom-To-Top Reconstruction method
, 2006 The numerical simulation of granular systems of even moderate size is a challenging computational problem. In most investigations, either Molecular Dynamics or Event-driven Molecular Dynamics is applied.
Poeschel, Thorsten, Schwager, Thomas
core +1 more source
Novel morphologies for laterally decorated metaparticles: Molecular dynamics simulation [PDF]
, 2014 We consider a mesoscale model for nano-sized metaparticles (MPs) composed of a central sphere decorated by polymer chains with laterally attached spherocylinder. The latter mimics the mesogenic (e.g., cyanobiphenyl) group.
Ilnytskyi, J. M., Slyusarchuk, A. Y.
core +4 more sources
Visual dynamics: a WEB application for molecular dynamics simulation using GROMACS
BMC Bioinformatics, 2023 Background The molecular dynamics is an approach to obtain kinetic and thermodynamic characteristics of biomolecular structures. The molecular dynamics simulation softwares are very useful, however, most of them are used in command line form and continue
Ivo Henrique Provensi Vieira +5 more
doaj +1 more source
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite
Molecules, 2023 In poorly consolidated carbonate rock reservoirs, solids production risk, which can lead to increased environmental waste, can be mitigated by injecting formation-strengthening chemicals. Classical atomistic molecular dynamics (MD) simulation is employed
Keat Yung Hue +5 more
doaj +1 more source
, 2016 Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and morphological dynamics ...
Higuchi, Yuji +2 more
core +1 more source
FEBS Letters, EarlyView.The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li +2 more
wiley +1 more source
A scalar model of inhomogeneous elastic and granular media
, 2000 We investigate theoretically how the stress propagation characteristics of granular materials evolve as they are subjected to increasing pressures, comparing the results of a two-dimensional scalar lattice model to those of a molecular dynamics ...
Coppersmith, S. N., Nguyen, M. L.
core +1 more source
Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump [PDF]
, 1998 Over the past two years at the Materials and Process Simulation Center, we have been developing simulation approaches for studying the molecular nanomachine designs pioneered by Drexler and Merkle.
Gao, G. +3 more
core +1 more source
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
A semi-schematic model for the center of mass dynamics in supercooled molecular liquids
, 1997 We introduce a semi-schematic mode-coupling model to describe the slow dynamics in molecular liquids, retaining explicitly only the description of the center of mass degrees of freedom.
A. P. Sokolov +30 more
core +1 more source