A method to explore transition paths in macromolecules. Applications to hemoglobin and phosphoglycerate kinase Export

@article{citeulike:3735958, abstract = {A method to find low energy paths in macromolecules is described. It can be applied either to determine paths between two given energy minimum conformations, or to explore low energy paths departing from one energy minimized conformation. The principle of the method consists in carrying out energy minimizations or molecular dynamics simulations with root mean square distance constraints with respect to a reference structure. The method is illustrated by applications to N-methyl-alanyl-acetamide, hemoglobin and phosphoglycerate kinase.}, author = {Guilbert, C.}, citeulike-article-id = {3735958}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/0010-4655(95)00052-H}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/0010-4655(95)00052-H}, day = {02}, doi = {10.1016/0010-4655(95)00052-H}, issn = {00104655}, journal = {Computer Physics Communications}, keywords = {docking\_prog, mordor, pedc}, month = {September}, number = {1-3}, pages = {263--273}, posted-at = {2008-12-02 15:40:40}, priority = {2}, title = {A method to explore transition paths in macromolecules. Applications to hemoglobin and phosphoglycerate kinase}, url = {http://dx.doi.org/10.1016/0010-4655(95)00052-H}, volume = {91}, year = {1995} }

TY - JOUR ID - citeulike:3735958 L3 - citeulike-article-id:3735958 N2 - A method to find low energy paths in macromolecules is described. It can be applied either to determine paths between two given energy minimum conformations, or to explore low energy paths departing from one energy minimized conformation. The principle of the method consists in carrying out energy minimizations or molecular dynamics simulations with root mean square distance constraints with respect to a reference structure. The method is illustrated by applications to N-methyl-alanyl-acetamide, hemoglobin and phosphoglycerate kinase. IS - 1-3 JF - Computer Physics Communications SN - 00104655 EP - 273 TI - A method to explore transition paths in macromolecules. Applications to hemoglobin and phosphoglycerate kinase VL - 91 SP - 263 KW - docking_prog KW - mordor KW - pedc AU - Guilbert, C PY - 1995/09/02/ UR - http://dx.doi.org/10.1016/0010-4655(95)00052-H ER -