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Linear interaction energy

The linear interaction energy method allows the approximation of the free energy of binding using the relationships64... [Pg.29]

The Linear Interaction Energy Method for Computation of Ligand Binding Affinities... [Pg.171]

J. Aqvist and J. Marelius, The linear interaction energy method for predicting ligand... [Pg.193]

Key words Molecular dynamics, Poisson-Boltzmann, Generalized Born, Linear interaction energy, Binding free energy, Periodic boundary conditions, Steered molecular dynamics... [Pg.95]

Almlof M, Carlsson J, Aqvist J (2007) Improving the accuracy of the linear interaction energy method for solvation free energies. J Chem Theory Comput 3(6) 2162-2175... [Pg.111]

Almlof M, Brandsdal BO, Aqvist J (2004) Binding affinity prediction with different force fields examination of the linear interaction energy method. J Comput Chem 25(10) 1242-1254... [Pg.111]

Hansson T, Marelius J, Aqvist J (1998) Ligand binding affinity prediction by linear interaction energy methods. J Comput Aided Mol Des 12(l) 27-35... [Pg.111]

Nicolotti O, Giangreco I, Miscioscia TF et al (2010) Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model. J Comput Aided Mol Des 24(2) 117-129... [Pg.111]

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 )... [Pg.254]

Labello NP, Bennett EM, Ferguson DM, Aldrich CC (2008) Quantitative three dimensional structure linear interaction energy model of 5 -0-[N-(salicyl)sulfamoyl]adenosine and the aryl acid adenylating enzyme MbtA. J Med Chem 51 7154-7160... [Pg.261]

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Interaction energy

Linear Interaction Energy Approaches

Linear Interaction Energy Monte Carlo simulations

Linear Interaction Energy accessible surface area

Linear Interaction Energy scoring

Linear Interaction Energy terms Links

Linear Interaction Energy theory

Linear Interaction Energy thrombin

Linear interaction energy calculations

Linear interaction energy method

Linear interaction energy with continuum

The Linear Interaction Energy (LIE) Method

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