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Molecule editor. A molecule editor is a computer program for creating and modifying representations of chemical structures . Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively. Two-dimensional ...
Computational chemistry. A dichromium metal complex with electrostatic field surrounding it. Modelled using WebMO. [ 1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [ 2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the ...
Standalone program [21] Edit, visualize and run simulations on various molecular systems. Spartan: MM QM: Proprietary [22] Standalone program [23] Visualize and edit biomolecules, extract bound ligands from PDB files for further computational analysis, full molecular mechanics and quantum chemical calculations package with streamlined graphical ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [ 2 ] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [ 3 ] density functional models, [ 4 ] post-Hartree–Fock models, [ 5 ] and thermochemical recipes including G3 (MP2) [ 6 ] and T1. [ 7 ]
ChemWindow. ChemWindow is a chemical structure drawing molecule editor and publishing program now published by John Wiley & Sons as of 2020, [ 1] originally developed by Bio-Rad Laboratories, Inc. [ 2][ 3] It was first developed by SoftShell International in the 1990s. [ 4] Bio-Rad acquired this technology in 1996 and eventually made it part of ...
charmm – The name of the program (or script which runs the program) on the computer system being used. filename.inp – A text file which contains the CHARMM commands. It starts by loading the molecular topologies (top) and force field (par). Then one loads the molecular structures' Cartesian coordinates (e.g. from PDB files).
The overlap of these substructures is highlighted in green in the caffeine structure (C). Molecular structure generation is a branch of graph generation problems. Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems.
ChemDraw is a molecule editor first developed in 1985 by Selena "Sally" Evans, her husband David A. Evans, and Stewart Rubenstein [ 1][ 2] (later by the cheminformatics company CambridgeSoft ). The company was sold to PerkinElmer in 2011. [ 3] ChemDraw, along with Chem3D and ChemFinder, is part of the ChemOffice suite of programs and is ...