Results 261 to 270 of about 2,011,532 (305)

Molecular Dynamics Simulations

1999
Molecular dynamics is a method for simulating the movement of atoms and molecules. It is now widely used to investigate condensed-phase systems, such as solutions, macromolecules, colloids, and inorganic molecules.
Miklos Feher, Tamás Veszprémi
openaire   +2 more sources

Molecular dynamics simulations in biology

Nature, 1990
Molecular dynamics--the science of simulating the motions of a system of particles--applied to biological macromolecules gives the fluctuations in the relative positions of the atoms in a protein or in DNA as a function of time. Knowledge of these motions provides insights into biological phenomena such as the role of flexibility in ligand binding and ...
Martin Karplus, Gregory A. Petsko
openaire   +3 more sources

Molecular dynamics simulation for polymers in the presence of a heat bath.

Physical review. A, General physics, 1986
We describe an efficient and general algorithm for simulating polymers, which can be used for single, large chains as well as many-chain systems. It allows us to distinguish solvent effects from interchain effects on the dynamics of the chains.
G. Grest, K. Kremer
semanticscholar   +1 more source

Molecular Dynamics Simulations

2016
Molecular dynamics (MD) simulations are one of the methods of the computational science. One can study the structure and dynamics of the system in the computer by solving the equation of motion. Utilization of MD simulations has spread over many fields, such as biophysics, drug designs, as well as fundamental research areas in chemistry and physics ...
Junko Habasaki, Carlos León, K. L. Ngai
openaire   +2 more sources

Molecular Dynamics Simulation by GROMACS Using GUI Plugin for PyMOL

Journal of Chemical Information and Modeling, 2013
The molecular models stored as PDB formatted files are static, but most of the biomolecular systems display a dynamic behavior, in other words their conformations depend on time.
Tomasz Makarewicz, R. Kazmierkiewicz
semanticscholar   +1 more source

Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules.

Journal of Chemical Physics, 2004
Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations.
D. Hamelberg, John T Mongan, J. McCammon
semanticscholar   +1 more source

Molecular dynamics simulation of atomic friction: A review and guide

, 2013
This paper reviews recent progress in molecular dynamics simulation of atomic-scale friction measured by an atomic force microscopy. Each section of the review focuses on an individual condition or parameter that affects atomic friction including ...
Yalin Dong, Qunyang Li, A. Martini
semanticscholar   +1 more source

Molecular dynamics simulation of amorphous indomethacin.

Molecular Pharmaceutics, 2013
Molecular dynamics (MD) simulations have been conducted using an assembly consisting of 105 indomethacin (IMC) molecules and 12 water molecules to investigate the underlying dynamic (e.g., rotational and translational diffusivities and conformation ...
Tian Xiang, B. D. Anderson
semanticscholar   +1 more source

Molecular dynamics simulations

2007
Introduction In the previous chapter we saw that the experimental values of physical quantities of a many-particle system can be found as an ensemble average. Experimental systems are so large that it is impossible to determine this ensemble average by summing over all the accessible states in a computer.
openaire   +2 more sources

Molecular dynamics simulations of dendrimers

2021
The author retains copyright of this thesis. It must only be used for personal non-commercial research, education and study. It must not be used for any other purposes and may not be transmitted or shared with others without prior permission. For further terms on this licence: https://rightsstatements.org/page/InC-EDU/1.0/?language=en Contact ...
openaire   +2 more sources