Loading...
*  Molecular model
Molecular design software Molecular graphics Molecular modelling Ribbon diagram Software for molecular mechanics modeling Space ... The creation of mathematical models of molecular properties and behaviour is molecular modelling, and their graphical depiction ... Molecular graphics has replaced some functions of physical molecular models, but physical kits continue to be very popular and ... Molecular models have inspired molecular graphics, initially in textbooks and research articles and more recently on computers ...
*  Molecular modelling
... nanostructures modeling Molecular design software Molecular engineering Molecular graphics Molecular model Molecular modeling ... Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. ... The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include ... or explicitly modelling electrons of each atom (a quantum chemistry approach). Molecular mechanics is one aspect of molecular ...
*  Molecular models of DNA
Molecular modeling of RNA polymerase. Molecular modeling of a bacterial DNA primase template. Molecular modeling of DNA ... Molecular modeling of DNA repair Animated skeletal model of A-DNA. Simplified models of chromatin. Simplified model of ... The DNA model shown (far right) is a space-filling, or CPK, model of the DNA double helix. Animated molecular models, such as ... DNA spacefilling molecular model A model of a designed DNA tetrahedron. 15 m long DNA model, Naturalis Biodiversity Center ...
*  Molecular Modelling Toolkit
... which performs common tasks in molecular modelling. The Molecular Modeling Toolkit is a library that implements common ... Konrad Hinsen, The Molecular Modeling Toolkit: A New Approach to Molecular Simulations, As of 28 April 2011[update], MMTK ... "The Molecular Modeling Toolkit: A New Approach to Molecular Simulations". J. Comp. Chem. 21 (2): 79-85. doi:10.1002/(SICI)1096- ... The Molecular Modelling Toolkit (MMTK) is an open-source software package written in Python, ...
*  Molecular Modeling Database
The Molecular Modeling Database (MMDB) is a database of experimentally determined three-dimensional biomolecular structures and ...
*  Monte Carlo molecular modeling
... physics List of software for Monte Carlo molecular modeling Software for molecular mechanics modeling Bond fluctuation model ... Monte Carlo molecular modeling is the application of Monte Carlo methods to molecular problems. These problems can also be ... modeled by the molecular dynamics method. The difference is that this approach relies on equilibrium statistical mechanics ... An additional advantage is that some systems, such as the Ising model, lack a dynamical description and are only defined by an ...
*  Molecular modeling on GPUs
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. In 2007, NVIDIA ... Quantum chemistry calculations and molecular mechanics simulations (molecular modeling in terms of classical mechanics) are ... 2008). "GPU acceleration of cutoff pair potentials for molecular modeling applications". In CF'08: Proceedings of the 2008 ... "Accelerating molecular modeling applications with graphics processors". Journal of Computational Chemistry. 28 (16): 2618-2640 ...
*  List of software for Monte Carlo molecular modeling
This is a list of computer programs that use Monte Carlo methods for molecular modeling. Abalone classical Hybrid MC BOSS ... software Comparison of software for molecular mechanics modeling Comparison of nucleic acid simulation software Molecular ... Dubbeldam, David; Calero, Sofía; Ellis, Donald E.; Snurr, Randall Q. (26 February 2015). "RASPA: molecular simulation software ... Scienomics Chameleon classical molecular and coarse grain Spartan classical Tinker classical (download is free of charge) Zori ...
*  Comparison of software for molecular mechanics modeling
... molecular modeling List of software for nanostructures modeling Molecular design software Molecular dynamics Molecular modeling ... CS1 maint: Uses authors parameter (link) Macke T, Case DA (1998). "Modeling unusual nucleic acid structures". Molecular ... Resources Short list of Molecular Modeling resources OpenScience Biological Magnetic Resonance Data Bank Materials modelling ... Modeling of Nucleic Acids: 379-393. A. Górecki; M. Szypowski; M. Długosz; J. Trylska (2009). "RedMD - Reduced molecular ...
*  Hartree-Fock method
Hinchliffe, Alan (2000). Modelling Molecular Structures (2nd ed.). Baffins Lane, Chichester, West Sussex PO19 1UD, England: ... In the Bohr model of the atom, the energy of a state with principal quantum number n is given in atomic units as E = − 1 / n 2 ... The full molecular wave function is actually a function of the coordinates of each of the nuclei, in addition to those of the ... In molecular calculations a similar approach is sometimes used by first calculating the wave function for a positive ion and ...
*  Molecular mechanics
Molecular modeling on GPU Comparison of software for molecular mechanics modeling List of software for Monte Carlo molecular ... Molecular mechanics uses classical mechanics to model molecular systems. The Born-Oppenheimer approximation is assumed valid ... Computational Chemistry and Molecular Modeling: Principles and Applications. Berlin: Springer. ISBN 3-540-77302-9. Molecular ... Boas FE, Harbury PB (July 2008). "Design of Protein-Ligand Binding Based on the Molecular-Mechanics Energy Model". J Mol Biol. ...
*  Energy minimization
"Generalized Potential Energy Finite Elements for Modeling Molecular Nanostructures". J. Chem. Inf. Model. 56 (10): 1963-1978. ... The computational model that provides an approximate E(r) could be based on quantum mechanics (using either density functional ... Using this computational model and an initial guess (or ansatz) of the correct geometry, an iterative optimization procedure is ... The computational model of chemical bonding might, for example, be quantum mechanics. As an example, when optimizing the ...
*  Outline of natural science
History of molecular mechanics - history of the uses Newtonian mechanics to model molecular systems. History of Flavor ... Molecular mechanics - uses Newtonian mechanics to model molecular systems. Flavor chemistry - someone who uses chemistry to ... branch of molecular biology, biochemistry, and biophysics concerned with the molecular structure of biological macromolecules ... history of the branch of molecular biology, biochemistry, and biophysics concerned with the molecular structure of biological ...
*  CPK coloring
Ball-and-stick model Molecular graphics Software for molecular modeling Robert B. Corey and Linus Pauling (1953): Molecular ... The scheme is named after the CPK molecular models designed by chemists Robert Corey and Linus Pauling, and improved by Walter ... doi:10.1063/1.1770803 Walter L. Koltun (1965), Space filling atomic units and connectors for molecular models. U. S. Patent ... the CPK coloring is a popular color convention for distinguishing atoms of different chemical elements in molecular models. ...
*  Q-Chem
ISBN 978-0-471-33368-5. Quantum Computational Software; Molecular Modeling; Visualization Banned By Gaussian A.I. Krylov, P.M.W ... methods for excited states Janus QM/MM interface YinYang Atom model without linked atoms ONIOM model EFP method (including ... Q-Chem 4.0 comes with the new graphical interface, IQMol which includes hierarchical input generator, molecular builder, and ... Computational Molecular Science. R.J. Bartlett (2012). "Coupled-cluster theory and its equation-of-motion extensions". Wiley ...
*  Anna Krylov
"Quantum Computational Software; Molecular Modeling; Visualization". www.Q-Chem.com. Retrieved 2 January 2018. ... Her Ph.D. research at the Fritz Haber Center focused on molecular dynamics in rare gas clusters and matrices. Upon completing ... In addition, she is an elected member of the International Academy of Quantum Molecular Science. In addition to her permanent ... Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model Chem. Phys. Lett., 338, 375-384 (2001 ...
*  Møller-Plesset perturbation theory
ISBN 0-9636769-4-6. Leach, Andrew R. (1996). Molecular Modelling. Harlow: Longman. pp. 83-85. ISBN 0-582-23933-8. Levine, Ira N ... Additionally, various important molecular properties calculated at MP3 and MP4 level are no better than their MP2 counterparts ... Helgaker, Trygve; Poul Jorgensen; Jeppe Olsen (2000). Molecular Electronic Structure Theory. Wiley. ISBN 978-0-471-96755-2. ... Pople, John A.; Binkley, J. Stephen; Seeger, Rolf (1976). "Theoretical models incorporating electron correlation" (abstract). ...
*  Austin Model 1
"Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model ... Austin Model 1, or AM1, is a semi-empirical method for the quantum calculation of molecular electronic structure in ... Leach, Andrew R. (2001). Molecular Modelling. Pearson Education Limited. ISBN 0-582-38210-6. ... the first of a new series of general purpose quantum mechanical molecular models". Tetrahedron. 49 (23): 5003. doi:10.1016/ ...
*  Darunavir
Molecular Modeling. 20: 2122. doi:10.1007/s00894-014-2122-y. CS1 maint: Explicit use of et al. (link) McKeage, K; Perry, CM; ... Model. 52: 1542-1558. doi:10.1021/ci300014z. CS1 maint: Explicit use of et al. (link) King, N. M.; Prabu-Jeyabalan, M.; et al ... "WHO Model List of Essential Medicines (19th List)" (PDF). World Health Organization. April 2015. Archived (PDF) from the ... binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular ...
*  Outline of chemistry
History of molecular mechanics - history of the uses Newtonian mechanics to model molecular systems. History of Flavor ... Molecular mechanics - applies classical mechanics to model molecular systems. Nanotechnology - study and application of matter ... The John Dalton Model J. J. Thomson: The Plum Pudding Model Thermochemistry Thermochemistry - Chemical kinetics - is the study ... Molecular biology - study of interactions between the various systems of a cell. It overlaps with biochemistry. ...
*  X-PLOR
... and computational molecular biology. Comparison of software for molecular mechanics modeling Molecular mechanics Güntert, Peter ...
*  Extensible Computational Chemistry Environment
Support for building molecular models. Graphical user interface to a broad range of electronic structure theory types. ... Molecular orbitals and vibrational frequencies are among the properties displayed. Support for importing results from NWChem, ... Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion ...
*  Outline of physical science
History of molecular mechanics - history of the uses Newtonian mechanics to model molecular systems. History of Flavor ... Molecular structure Quantum chemistry Spectroscopy Theoretical chemistry Electron configuration Molecular modelling Molecular ... Kinetic molecular theory Phases of matter and phase transitions Temperature and thermometers Energy and heat Heat flow: ... History of mechanochemistry - history of the coupling of the mechanical and the chemical phenomena on a molecular scale and ...
*  Olfactory receptor
Their sequences exhibit typical class A GPCR motifs, useful for building their structures with molecular modeling. Golebiowski ... Journal of Molecular Modeling. 13 (3): 401-9. doi:10.1007/s00894-006-0160-9. PMID 17120078. Smith, RS; Peterlin, Z; Araneda, RC ... Using mathematical modeling and computer simulations, Tian et al proposed an evolutionarily optimized three-layer regulation ... Buck L, Axel R (April 1991). "A novel multigene family may encode odorant receptors: a molecular basis for odor recognition". ...
*  Low-frequency collective motion in proteins and DNA
Journal of Molecular Modeling. 15: 1545. doi:10.1007/s00894-009-0577-z. Chou KC (Dec 1983). "Identification of low-frequency ... The quasi-continuum model is one model developed to identify and analyze this kind of low-frequency motions in protein and DNA ... This model operates on an intermediate level of complexity between the elastic global model, which treats the biomolecule as a ... Chou KC, Maggiora GM, Mao B (Aug 1989). "Quasi-continuum models of twist-like and accordion-like low-frequency motions in DNA ...