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  2. Comparison of software for molecular mechanics modeling

    en.wikipedia.org/wiki/Comparison_of_software_for...

    High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...

  3. List of quantum chemistry and solid-state physics software

    en.wikipedia.org/wiki/List_of_quantum_chemistry...

    List of software for Monte Carlo molecular modeling; Comparison of software for molecular mechanics modeling; Molecular design software; Molecule editor; Molecular modeling on GPUs; List of software for nanostructures modeling; Semi-empirical quantum chemistry method; Computational chemical methods in solid-state physics, with periodic boundary ...

  4. TURBOMOLE - Wikipedia

    en.wikipedia.org/wiki/TURBOMOLE

    Turbomole was developed in 1987 and turned into a mature program system under the control of Reinhart Ahlrichs and his collaborators. Turbomole can perform a large-scale quantum chemical simulations of molecules, clusters, and later periodic solids.

  5. List of mass spectrometry software - Wikipedia

    en.wikipedia.org/wiki/List_of_mass_spectrometry...

    The software C++ library for LC-MS/MS data management and analysis offers an infrastructure for the development of mass spectrometry-related software. It allows peptide and metabolite quantification and supports label-free and isotopic-label-based quantification (such as iTRAQ and TMT and SILAC ) as well as targeted SWATH-MS quantification.

  6. Gaussian (software) - Wikipedia

    en.wikipedia.org/wiki/Gaussian_(software)

    Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3]

  7. SPC file format - Wikipedia

    en.wikipedia.org/wiki/SPC_file_format

    The SPC file format is a file format for storing spectroscopic data. [1]The SPC file format is a file format in which all kinds of spectroscopic data, including among others infrared spectra, Raman spectra and UV/VIS spectra.

  8. Stoichiometry - Wikipedia

    en.wikipedia.org/wiki/Stoichiometry

    Mass to moles: Convert grams of Cu to moles of Cu; Mole ratio: Convert moles of Cu to moles of Ag produced; Mole to mass: Convert moles of Ag to grams of Ag produced; The complete balanced equation would be: Cu + 2 AgNO 3 → Cu(NO 3) 2 + 2 Ag. For the mass to mole step, the mass of copper (16.00 g) would be converted to moles of copper by ...

  9. List of protein-ligand docking software - Wikipedia

    en.wikipedia.org/wiki/List_of_protein-ligand...

    The number of notable protein-ligand docking programs currently available is high and has been steadily increasing over the last decades. The following list presents an overview of the most common notable programs, listed alphabetically, with indication of the corresponding year of publication, involved organisation or institution, short description, availability of a webservice and the license.