Discovering chemical properties by physical simulations
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules.[1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit (a molecular mechanics approach), or explicitly modelling protons and neutrons with its quarks, anti-quarks and gluons and electrons with its photons (a quantum chemistry approach).
^Leach AR (2009). Molecular modelling : principles and applications. Pearson Prentice Hall. ISBN 978-0-582-38210-7. OCLC 635267533.
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Molecularmodelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in...
Molecular Visualization Resources Short list of MolecularModeling resources OpenScience Biological Magnetic Resonance Data Bank Materials modelling and...
Molecularmodeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. In 2007, NVIDIA introduced video cards...
Energy approximations SN - Space Navigation Molecule editor MolecularmodellingMolecularmodeling on GPUs Protein design Drug design Force field (chemistry)...
(2001). MolecularModelling: Principles and Applications (2nd ed.). Prentice Hall. ISBN 978-0-582-38210-7. Schlick T (2002). MolecularModeling and Simulation...
The MolecularModeling Database (MMDB) is a database of experimentally determined three-dimensional biomolecular structures and hosted by the National...
importance of molecular biology. Mechanics of biological tissues Theoretical enzymology and enzyme kinetics Cancer modelling and simulation Modelling the movement...
The MolecularModelling Toolkit (MMTK) is an open-source software package written in Python, which performs common tasks in molecularmodelling. The Molecular...
interactions by quantum mechanical molecularmodelling, providing more precise calculations of binding energies. Molecular dynamics has also been applied...
Three-dimensional output is used to build molecularmodels, usually as part of molecularmodelling software packages. Database molecular editors such as Leatherface...
density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation. Molecular orbital theory and valence bond theory are the foundational...
Molecular mechanics uses classical mechanics to modelmolecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy...
Carlo molecularmodelling is the application of Monte Carlo methods to molecular problems. These problems can also be modelled by the molecular dynamics...
Molecularmodels of DNA structures are representations of the molecular geometry and topology of deoxyribonucleic acid (DNA) molecules using one of several...
Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology...
applications in molecularmodelling, the Mie substances are mostly relevant for modelling small molecules, e.g. noble gases, and for coarse grain modelling, where...
Scientific modelling is an activity that produces models representing empirical objects, phenomena, and physical processes, to make a particular part...
company founded by Anthony Nicholls in 1997. It develops large-scale molecularmodelling applications and toolkits. Following OpenEye's acquisition by Cadence...
This is a list of computer programs that use Monte Carlo methods for molecularmodeling. Abalone classical Hybrid MC BOSS classical CASINO quantum Cassandra...
Jmol is computer software for molecularmodelling chemical structures in 3-dimensions. Jmol returns a 3D representation of a molecule that may be used...
Quantum Molecular Science Mathematical chemistry Molecular graphics MolecularmodellingMolecularmodeling on GPUs Monte Carlo molecularmodeling Car–Parrinello...
Classification of Proteins database STING Molecularmodelling List of software for molecular mechanics modeling Protein structure prediction CASP Gu J,...
Molecular biology /məˈlɛkjʊlər/ is a branch of biology that seeks to understand the molecular basis of biological activity in and between cells, including...
used as the starting points for parameterizations of forcefields in molecularmodelling. AM1 is implemented in the MOPAC, AMPAC, Gaussian, CP2K, GAMESS (US)...
system: EM – Electron microscopy HM – Homology modeling MD – Molecular dynamics MM – Molecularmodelling, molecular orbital visualizing MRI – Magnetic resonance...
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