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Q-Chem software is maintained and distributed by Q-Chem, Inc., [6] located in Pleasanton, California, USA. It was founded in 1993 as a result of disagreements within the Gaussian company that led to the departure (and subsequent "banning") of John Pople and a number of his students and postdocs (see Gaussian License Controversy [7]).
Developing protein crystals is a difficult process influenced by many factors, including pH, temperature, ionic strength in the crystallization solution, and even gravity. [3] Once formed, these crystals can be used in structural biology to study the molecular structure of the protein, particularly for various industrial or medical purposes. [4 ...
Two approaches are particularly popular within the molecular docking community. One approach uses a matching technique that describes the protein and the ligand as complementary surfaces. [6] [7] [8] The second approach simulates the actual docking process in which the ligand-protein pairwise interaction energies are calculated. [9]
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] thermochemical recipes including G3(MP2) [6] and T1. [7], and machine learning models like ...
In chemistry, ion association is a chemical reaction whereby ions of opposite electric charge come together in solution to form a distinct chemical entity. [1] [2] Ion associates are classified, according to the number of ions that associate with each other, as ion pairs, ion triplets, etc. Ion pairs are also classified according to the nature of the interaction as contact, solvent-shared or ...
By 1950, molecular orbitals were completely defined as eigenfunctions (wave functions) of the self-consistent field Hamiltonian and it was at this point that molecular orbital theory became fully rigorous and consistent. [14] This rigorous approach is known as the Hartree–Fock method for molecules although it had its origins in calculations ...
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to ...
Molecular orbital theory; Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas ...
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