Molecular Mechanics MM

Abbreviations MD, molecular dynamics TST, transition state theory EM, energy minimization MSD, mean square displacement PFG-NMR, pulsed field gradient nuclear magnetic resonance VAF, velocity autocorrelation function RDF, radial distribution function MEP, minimum energy path MC, Monte Carlo GC-MC, grand canonical Monte Carlo CB-MC, configurational-bias Monte Carlo MM, molecular mechanics QM, quantum mechanics FLF, Hartree-Fock DFT, density functional theory BSSE, basis set superposition error DME, dimethyl ether MTG, methanol to gasoline. 

Minimal basis set 19 MM (Molecular Mechanics) 44 MM+ (Extended Molecular Mechanics)... 

MDQT Molecular dynamics with quantum transition MM Molecular mechanics... 

Molecular Mechanics (MM). Molecular mechanics is a non-QM way of computing molecular structures, energies, and some other properties of molecules. MM relies on an empirical force field (EFF), which is a numerical recipe for reproducing a molecule s PES. Because MM treats electrons in an implicit way, it is a much faster method than QM, which treats electrons explicitly. A limitation of MM is that bond-making and bond-breaking processes cannot be modeled (as they can with QM). 

DFT Density functional theory MD Molecular dynamics MM Molecular mechanics NMR Nuclear Magnetic Resonance QM Quantum Mechanics... 

Note Abbreviations used are diS, disaccharides gly, glycosylation info, information oligoS, oligosaccharides MM, molecular mechanics MS, mass spectra monoS, monosaccharides and PDB, pdb file(s). 

CFF91, CVFF - force fields used in molecular mechanics calculations CNDO - Complete Neglect of Differential Overlap DFT- Density Functional Theory DS - Dynamic Simulations MC - Monte Carlo Simulations MD - Molecular Dynamics MM - Molecular Mechanics... 

The tools used in molecular modelling are computational chemistry programs such as MM (Molecular Mechanics), QM (Quantum Mechanics) and MD (Molecular Dynamics). 

FIGURE 1.5 Multiscale modeling in computational pharmaceutical solid-state chemistry. Here DEM and FEM are discrete and finite element methods MC, Monte Carlo simulation MD, molecular dynamics MM, molecular mechanics QM, quantum mechanics, respectively statistical approaches include knowledge-based models based on database analysis (e.g., Cambridge Structure Database [32]) and quantitative structure property relationships (e.g., group contributions models [33a]). 

MM Molecular Mechanics Minimization of the molecular electronic energy,... 

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