molecular dynamics simulations

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• Molecular dynamics — (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules… …   Wikipedia

• Visual Molecular Dynamics — Infobox Software name = VMD caption = Screenshot of VMD 1.8.3. developer = University of Illinois at Urbana Champaign latest release version = 1.8.6 latest release date = April 7, 2007 operating system = Mac OS X, Unix, Windows genre = Molecular… …   Wikipedia

• Molecular models of DNA — While this purified DNA precipitated in a water jug (left) appears to be a formless mass, nucleic acids actually possess intricate structure at the nanoscale (right). M …   Wikipedia

• Molecular modeling on GPU — Ionic liquid simulation on GPU (Ascalaph Designer) Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. [1] In 2007, NVIDIA introduced video cards that could be used not only to show… …   Wikipedia

• Molecular propeller — Pumping of water by the hydrophobic surface molecular propeller Molecular propeller is a molecule that can propel fluids when rotated, due to its special shape that is designed in analogy to macroscopic propellers [1] [2] …   Wikipedia

• Molecular modelling — The backbone dihedral angles are included in the molecular model of a protein. Modelling of ionic li …   Wikipedia

• Molecular Modelling Toolkit — MMTK Original author(s) Konrad Hinsen Initial release 4 January 2000 (2000 01 04) Stable release 2.7.4 / 28 April 2011; 6 months ago (2011 04 28) …   Wikipedia

• Molecular mechanics — A force field is used to minimize the bond stretching energy of this ethane molecule. Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force… …   Wikipedia

• Docking (molecular) — Docking glossary • Receptor or host or lock – The receiving molecule, most commonly a protein or other biopolymer. • Ligand or guest or key – The complementary partner molecule which binds to the receptor. Ligands are most often small molecules… …   Wikipedia

• Dissipative particle dynamics — (DPD) is a stochastic simulation technique for simulating the dynamic and rheological properties of simple and complex fluids. It was initially devised by Hoogerbrugge and Koelman [1][2] to avoid the lattice artifacts of the so called lattice gas …   Wikipedia

• Multi-particle collision dynamics — (MPC), also known as stochastic rotation dynamics (SRD)[1], is a particle based mesoscale simulation technique for complex fluids which fully incorporates thermal fluctuations and hydrodynamic interactions.[2] Coupling of embedded particles to… …   Wikipedia