Tools
Sorted by:
Try your query at:
 |
 |
 |
 |
 |
 |
Results 1 - 10
of
8,711
Molecular-Dynamics Simulations of Martensitic
"... Structural phase transformations in the ferromagnetic FeNi alloys is discussed on the basis of first-principles and molecular-dynamics simulations. In the molecular-dynamics study effective potentials have been used which were derived by the Embedding Atom Method. The simulations reproduce fairly ..."
Abstract
- Add to MetaCart
Structural phase transformations in the ferromagnetic FeNi alloys is discussed on the basis of first-principles and molecular-dynamics simulations. In the molecular-dynamics study effective potentials have been used which were derived by the Embedding Atom Method. The simulations reproduce
Molecular Dynamics Simulations
"... Lipid interaction and membrane perturbation of human islet amyloid polypeptide monomer and dimer by molecular dynamics simulations ..."
Abstract
- Add to MetaCart
Lipid interaction and membrane perturbation of human islet amyloid polypeptide monomer and dimer by molecular dynamics simulations
Molecular dynamics simulation of dipole interactions
, 2000
"... Molecular dynamics simulation of dipole interactions. David.R.Gilson With thanks to my mother, Carol and my supervisor Dr. Thomas Stirner for their patience, encouragement and support Molecular dynamics simulation of dipole interactions. David.R.Gilson ..."
Abstract
- Add to MetaCart
Molecular dynamics simulation of dipole interactions. David.R.Gilson With thanks to my mother, Carol and my supervisor Dr. Thomas Stirner for their patience, encouragement and support Molecular dynamics simulation of dipole interactions. David.R.Gilson
MOLECULAR DYNAMICS SIMULATION By
, 2000
"... Molecular Dynamics Simulation is an extremely powerful technique which involves solving the many-body problem in contexts relevant to the study of matter at the atomic level. The method allows the prediction of the static and dynamic properties of substances directly from the underlying interactions ..."
Abstract
- Add to MetaCart
Molecular Dynamics Simulation is an extremely powerful technique which involves solving the many-body problem in contexts relevant to the study of matter at the atomic level. The method allows the prediction of the static and dynamic properties of substances directly from the underlying
Spectroscopy and Molecular-Dynamics Simulation
"... cesses, including gene expression and cytoskeletal remodel-ing [1, 2]. Oncogenic forms of p21 are common in many types of tumors, especially those of the lung, colon, thyroid, and pancreas [2]. A necessary part of the function of p21 is the rapid conversion ..."
Abstract
- Add to MetaCart
cesses, including gene expression and cytoskeletal remodel-ing [1, 2]. Oncogenic forms of p21 are common in many types of tumors, especially those of the lung, colon, thyroid, and pancreas [2]. A necessary part of the function of p21 is the rapid conversion
Molecular dynamics simulations of biomolecules,”
- Nat Struct Biol,
, 2002
"... It has been 25 years since the first molecular dynamics simulation of a macromolecule of biological interest was published 1 . The simulation concerned the bovine pancreatic trypsin inhibitor (BPTI), which has served as the 'hydrogen molecule' of protein dynamics because of its small size ..."
Abstract
-
Cited by 143 (3 self)
- Add to MetaCart
It has been 25 years since the first molecular dynamics simulation of a macromolecule of biological interest was published 1 . The simulation concerned the bovine pancreatic trypsin inhibitor (BPTI), which has served as the 'hydrogen molecule' of protein dynamics because of its small
Accelerating Molecular Dynamics Simulations
"... In contrast with the converging length scales of atomistic simulations and experimental nanoscience, large time scale discrepancies still remain, due to the time-scale limitations of molecular dynamics. We briefly review two recently devel-oped methods, derived from transition state theory, for acce ..."
Abstract
- Add to MetaCart
In contrast with the converging length scales of atomistic simulations and experimental nanoscience, large time scale discrepancies still remain, due to the time-scale limitations of molecular dynamics. We briefly review two recently devel-oped methods, derived from transition state theory
system for molecular dynamics simulations.
"... One contribution of 13 to a Theme Issue ‘Multi-scale systems in fluids and soft matter: approaches, numerics and applications’. Subject Areas: computational chemistry, computational biology, computer modelling and simulation, e-science, electrical engineering Keywords: molecular dynamics simulation, ..."
Abstract
- Add to MetaCart
One contribution of 13 to a Theme Issue ‘Multi-scale systems in fluids and soft matter: approaches, numerics and applications’. Subject Areas: computational chemistry, computational biology, computer modelling and simulation, e-science, electrical engineering Keywords: molecular dynamics simulation
Molecular Dynamics Simulation of Microstructure and
- Molecular Mobilities in Swollen Nafion Membranes,” J. Phys. Chem. B,
, 2001
"... The microphase segregation in the Nafion (DuPont trademark) perfluorinated membrane at different water contents was studied using molecular dynamics simulations. As the degree of solvation increased, we observed the formation of water clusters containing up to ca. 100 water molecules. In contrast t ..."
Abstract
-
Cited by 5 (0 self)
- Add to MetaCart
The microphase segregation in the Nafion (DuPont trademark) perfluorinated membrane at different water contents was studied using molecular dynamics simulations. As the degree of solvation increased, we observed the formation of water clusters containing up to ca. 100 water molecules. In contrast
Accelerating Molecular Dynamics Simulations with GPUs∗
"... Molecular dynamics simulations are known to run for many days or weeks before completion. In this pa-per we explore the use of GPUs to accelerate a Lennard-Jones-based molecular dynamics simulation of up to 27000 atoms. We demonstrate speedups that exceed 100x on com-modity Nvidia GPUs and discuss t ..."
Abstract
- Add to MetaCart
Molecular dynamics simulations are known to run for many days or weeks before completion. In this pa-per we explore the use of GPUs to accelerate a Lennard-Jones-based molecular dynamics simulation of up to 27000 atoms. We demonstrate speedups that exceed 100x on com-modity Nvidia GPUs and discuss
Results 1 - 10
of
8,711
