Comparative molecular field analysis description

Kim, K.H. (1992a). 3D Quantitative Structure-Activity Relationships Description of Electronic Effects Directly from 3D Structures Using a Grid Comparative Molecular Field Analysis (CoMFA) Approach. QuantStruct-ActRelat, 11,127-134. 

Kim, KH. (1992) 3D quantitative structure-activity relationships description of electronic effects directly from 3D structures using a grid comparative molecular field analysis (CoMFA) approach. Quant. Struct. -Act. Rdat., 11, 127-134. 

Spherical harmonics provide a parameterization of three-dimensional shape which is especially useful for protein structure description (4). Overlap volume comparisons are the basis for the Molecular Shape Analysis (MSA) method of Hopfinger (5,6). TTiis technique has been extended to include a quantification of the steric and electrostatic fields surrounding a molecule (7). A further refinement of field analysis, which merges statistical and molecular modeling techniques, is the COMparative Molecular Field Analysis method (COMFA) of Cramer (8). These latter approaches seek to encode information about more than just steric bulk or form. They express multivariate information about the structure, so they might be considered multidimensional shape descriptors. 

K. H. Kim, Quant. Struct.-Act. Relat., 14,8 (1995). Description of the Reversed-Phase High-Performance Liquid Chromatography (RP-HPLC) Capacity Factors and Octanol-Water Partition Coefficients of 2-Pyrazine and 2-Pyridine Analogues Directly from the Three-Dimensional Structures Using Comparative Molecular Field Analysis (CoMFA) Approach. 

Normal mode analysis is a versatile technique which is capable of providing a compact description of the vibrational dynamics of both small molecules and proteins and nucleic acids. For small molecules in particular, the technique is closely coupled to both the interpretation of vibrational spectroscopic data and the development of molecular mechanical force fields. When normal modes are determined using a force field model, vibrations of specific frequencies can be assigned to particular correlated atomic displacements. Force field parameters can be tested and refined by comparing... 

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