Results 331 to 340 of about 8,193,792 (388)

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Physical Review B (Condensed Matter), 1994
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact ...
G. Kresse, J. Hafner
semanticscholar   +1 more source

Molecular Dynamics

2012
Molecular dynamics (MD) simulation holds the promise of revealing the mechanisms of biological processes in their ultimate detail. It is carried out by computing the interaction forces acting on each atom and then propagating the velocities and positions of the atoms by numerical integration of Newton's equations of motion.
Xiaolin, Cheng, Ivaylo, Ivanov
openaire   +2 more sources

Polymorphic transitions in single crystals: A new molecular dynamics method

, 1981
A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress.
M. Parrinello, A. Rahman
semanticscholar   +1 more source

Nonequilibrium Molecular Dynamics

Annual Review of Physical Chemistry, 1983
Abstract MOLECULAR DYNAMICS has been generalized in order to stimulate a variety of NONEQUILIBRIUM systems. This generalization has been achieved by adopting microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress. Some of the problems already treated include rapid plastic deformation,
William G. Hoover, William G. Hoover
openaire   +4 more sources

Molecular Dynamics of Acetylcholinesterase

Accounts of Chemical Research, 2002
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Shen, Tongye, Tai, Kaihsu, Henchman, Richard H., McCammon, J. Andrew   +3 more
openaire   +4 more sources

Slow dynamics by molecular dynamics

Physica A: Statistical Mechanics and its Applications, 2002
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire   +2 more sources

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

, 1992
A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms,
A. Rappé, C. Casewit, K. Colwell, W. Goddard, W. M. Skiff   +4 more
semanticscholar   +1 more source

Molecular dynamics of bacteriorhodopsin

Journal of Molecular Graphics and Modelling, 1997
A model of bacteriorhodopsin (bR), with a retinal chromophore attached, has been derived for a molecular dynamics simulation. A method for determining atomic coordinates of several ill-defined strands was developed using a structure prediction algorithm based on a sequential Kalman filter technique.
James A. Lupo, Ruth Pachter
openaire   +3 more sources

Ab initio molecular dynamics for open-shell transition metals.

Physical Review B (Condensed Matter), 1993
We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid ...
G. Kresse, J. Hafner
semanticscholar   +1 more source

Molecular Dynamics Simulations

2008
Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
openaire   +4 more sources