Molecular Modeling Of Proteins And Mathematical Prediction Of Protein Structure Export

@article{Neumaier, abstract = {. This paper discusses the mathematical formulation of and solution attempts for the so-called protein folding problem. The static aspect is concerned with how to predict the folded (native, tertiary) structure of a protein, given its sequence of amino acids. The dynamic aspect asks about the possible pathways to folding and unfolding, including the stability of the folded protein. From a mathematical point of view, there are several main sides to the static problem: -- the selection of an appropriate potential energy function; -- the parameter identification by fitting to experimental data; and -- the global optimization of the potential. The dynamic problem entails, in addition, the solution of (because of multiple time scales very stiff) ordinary or stochastic differential equations (molecular dynamics simulation), or (in case of constrained molecular dynamics) of differential-algebraic equations. A theme connecting the static and dynamic aspect is the determination and formation of...}, author = {Neumaier, Arnold}, citeulike-article-id = {5787765}, citeulike-linkout-0 = {http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.50.761}, journal = {SIAM Review}, keywords = {mathematical, prediction, protein, structure}, pages = {407--460}, posted-at = {2009-09-15 15:33:45}, priority = {2}, title = {Molecular Modeling Of Proteins And Mathematical Prediction Of Protein Structure}, url = {http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.50.761}, volume = {39}, year = {1997} }

TY - JOUR ID - Neumaier L3 - citeulike-article-id:5787765 N2 - . This paper discusses the mathematical formulation of and solution attempts for the so-called protein folding problem. The static aspect is concerned with how to predict the folded (native, tertiary) structure of a protein, given its sequence of amino acids. The dynamic aspect asks about the possible pathways to folding and unfolding, including the stability of the folded protein. From a mathematical point of view, there are several main sides to the static problem: -- the selection of an appropriate potential energy function; -- the parameter identification by fitting to experimental data; and -- the global optimization of the potential. The dynamic problem entails, in addition, the solution of (because of multiple time scales very stiff) ordinary or stochastic differential equations (molecular dynamics simulation), or (in case of constrained molecular dynamics) of differential-algebraic equations. A theme connecting the static and dynamic aspect is the determination and formation of... JF - SIAM Review EP - 460 TI - Molecular Modeling Of Proteins And Mathematical Prediction Of Protein Structure VL - 39 SP - 407 KW - mathematical KW - prediction KW - protein KW - structure AU - Neumaier, Arnold PY - 1997/// UR - http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.50.761 ER -