Linear interaction energy calculations

The very weak complexes FArCCH H-Be-X (X = H, F, Cl, Br) have also been found through MP2/6-311-H-G(2d,2p) calculations [15]. Again, the equilibrium structures of the complexes are linear, and the interaction energy calculated (see Table 6.7) decreases reasonably in the order... 

Thirty-one 5 -0-( M-(salicyl)sulfamoyl)adenosine inhibitors of MbtA (a salicyl AMP ligase) used with molecular dynamics simulations in a homology model to calculate linear interaction energy (R2 = 0.70 )... 

Comparison is made with the results for the two conventional models for hard plates given by Honig and Mul [11]. We see that the values of the interaction energy calculated on the basis of the Donnan potential regulation model lie between those calculated from the conventional interaction models (i.e., the constant surface potential model and the constant surface charge density model) and are close to the results obtained the linear superposition approximation. 

In addition to these SBD methods the ERa crystal structure has recently been used in evaluating linear interaction energy (LIE) methodology for lead optimization [125], and in calculating ab initio molecular interactions between ERa and 17p-estradiol [126],... 

Stjernschantz E, Marelius J, Medina C, Jacobsson M, Vermeulen NP, Oosten-brink C. Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization An evaluation of the linear interaction energy (LIE) method. J Chem Inf Model 2006 46 1972-83. 

The linear interaction approximation (LIA) was introduced by Aqvist and co-workers44"48 to calculate absolute binding free energies via MD simulations. A version of the LIA equation takes the following form... 

Retention volumes of monosubstituted benzenes, benzoic acid, phenols, and anilines have been measured in RPLC [76]. Buffered acetonitrile/water and tetrahydrofuran/water eluents were used with an octadecylsilica adsorbent. From the net retention volumes, a substituent interaction effect was calculated and described with the linear free energy relationship developed by Taft. The data was interpreted in terms of hydrogen bonding between the solutes and the eluent. 

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