Efficient evaluation of binding free energy using continuum electrostatics solvation Export

@article{3308, abstract = {The linear interaction energy (LIE) method is combined with energy minimization and finite-difference Poisson calculation of electrostatic solvation for the estimation of the absolute free energy of binding. A predictive accuracy of about 1.0 kcal/mol is obtained for 13 and 29 inhibitors of beta-secretase (BACE) and HIV-1 protease (HIV-1 PR), respectively. The multiplicative coefficients for the van der Waals and electrostatic terms are not transferable between BACE and HIV-1 PR although they are both aspartic proteases. The present approach is about 2 orders of magnitude faster than previous LIE methods and can be used for ranking large libraries of structurally diverse compounds docked by automatic computational tools.}, author = {Huang, Danzhi and Caflisch, Amedeo}, citeulike-article-id = {5686533}, comment = {Efficient evaluation of binding free energy using continuum electrostatics solvation}, journal = {J Med Chem}, keywords = {file-import-09-08-31}, number = {23}, pages = {5791-7+}, posted-at = {2009-08-31 01:15:22}, priority = {2}, title = {Efficient evaluation of binding free energy using continuum electrostatics solvation}, volume = {47}, year = {2004} }

TY - JOUR ID - 3308 L3 - citeulike-article-id:5686533 N2 - The linear interaction energy (LIE) method is combined with energy minimization and finite-difference Poisson calculation of electrostatic solvation for the estimation of the absolute free energy of binding. A predictive accuracy of about 1.0 kcal/mol is obtained for 13 and 29 inhibitors of beta-secretase (BACE) and HIV-1 protease (HIV-1 PR), respectively. The multiplicative coefficients for the van der Waals and electrostatic terms are not transferable between BACE and HIV-1 PR although they are both aspartic proteases. The present approach is about 2 orders of magnitude faster than previous LIE methods and can be used for ranking large libraries of structurally diverse compounds docked by automatic computational tools. IS - 23 JF - J Med Chem TI - Efficient evaluation of binding free energy using continuum electrostatics solvation VL - 47 SP - 5791-7 KW - file-import-09-08-31 N1 - Efficient evaluation of binding free energy using continuum electrostatics solvation AU - Huang, Danzhi AU - Caflisch, Amedeo PY - 2004/// ER -