A new method for predicting binding affinity in computer-aided drug design Export

@article{citeulike:220811, abstract = {A new semi-empirical method for calculating free energies of binding from molecular dynamics (MD) simulations is presented. It is based on standard thermodynamic cycles and on a linear approximation of polar and non-polar free energy contributions from the corresponding MD averages. The method is tested on a set of endothiapepsin inhibitors and found to give accurate results both for absolute as well as relative free energies.}, author = {Aqvist, J. and Medina, C. and Samuelsson, J. E.}, citeulike-article-id = {220811}, journal = {Protein engineering}, keywords = {amp, antagonist, aspartic, binding, drug-design, inhibitor, molecular, protein, simulation, sites, structure, thermodynamics}, number = {3}, pages = {385--391}, posted-at = {2005-06-06 17:47:30}, priority = {2}, title = {A new method for predicting binding affinity in computer-aided drug design}, volume = {7}, year = {1994} }

TY - JOUR ID - citeulike:220811 L3 - citeulike-article-id:220811 N2 - A new semi-empirical method for calculating free energies of binding from molecular dynamics (MD) simulations is presented. It is based on standard thermodynamic cycles and on a linear approximation of polar and non-polar free energy contributions from the corresponding MD averages. The method is tested on a set of endothiapepsin inhibitors and found to give accurate results both for absolute as well as relative free energies. IS - 3 JF - Protein engineering EP - 391 TI - A new method for predicting binding affinity in computer-aided drug design VL - 7 SP - 385 KW - amp KW - antagonist KW - aspartic KW - binding KW - drug-design KW - inhibitor KW - molecular KW - protein KW - simulation KW - sites KW - structure KW - thermodynamics AU - Aqvist, J AU - Medina, C AU - Samuelsson, JE PY - 1994/// ER -