Single-molecule experiments in vitro and in silico.

@article{citeulike:1336405, abstract = {Single-molecule force experiments in vitro enable the characterization of the mechanical response of biological matter at the nanometer scale. However, they do not reveal the molecular mechanisms underlying mechanical function. These can only be readily studied through molecular dynamics simulations of atomic structural models: "in silico" (by computer analysis) single-molecule experiments. Steered molecular dynamics simulations, in which external forces are used to explore the response and function of macromolecules, have become a powerful tool complementing and guiding in vitro single-molecule experiments. The insights provided by in silico experiments are illustrated here through a review of recent research in three areas of protein mechanics: elasticity of the muscle protein titin and the extracellular matrix protein fibronectin; linker-mediated elasticity of the cytoskeleton protein spectrin; and elasticity of ankyrin repeats, a protein module found ubiquitously in cells but with an as-yet unclear function.}, address = {Department of Physics, University of Illinois at Urbana-Champaign, and Beckman Institute for Advanced Science and Technology, 405 North Mathews Avenue, Urbana, IL 61801, USA.}, author = {Sotomayor, M. and Schulten, K. }, citeulike-article-id = {1336405}, doi = {http://dx.doi.org/10.1126/science.1137591}, issn = {1095-9203}, journal = {Science}, keywords = {dynamic, dynamics, force, in-silico, molecular, single-molecule, smd, spectroscopy}, month = {May}, number = {5828}, pages = {1144--1148}, posted-at = {2008-03-31 16:57:09}, priority = {5}, title = {Single-molecule experiments in vitro and in silico.}, url = {http://dx.doi.org/10.1126/science.1137591}, volume = {316}, year = {2007} }

TY - JOUR ID - citeulike:1336405 L3 - citeulike-article-id:1336405 TI - Single-molecule experiments in vitro and in silico. JF - Science VL - 316 IS - 5828 SP - 1144 EP - 1148 AD - Department of Physics, University of Illinois at Urbana-Champaign, and Beckman Institute for Advanced Science and Technology, 405 North Mathews Avenue, Urbana, IL 61801, USA. SN - 1095-9203 N2 - Single-molecule force experiments in vitro enable the characterization of the mechanical response of biological matter at the nanometer scale. However, they do not reveal the molecular mechanisms underlying mechanical function. These can only be readily studied through molecular dynamics simulations of atomic structural models: "in silico" (by computer analysis) single-molecule experiments. Steered molecular dynamics simulations, in which external forces are used to explore the response and function of macromolecules, have become a powerful tool complementing and guiding in vitro single-molecule experiments. The insights provided by in silico experiments are illustrated here through a review of recent research in three areas of protein mechanics: elasticity of the muscle protein titin and the extracellular matrix protein fibronectin; linker-mediated elasticity of the cytoskeleton protein spectrin; and elasticity of ankyrin repeats, a protein module found ubiquitously in cells but with an as-yet unclear function. KW - dynamic KW - dynamics KW - force KW - in-silico KW - molecular KW - single-molecule KW - smd KW - spectroscopy AU - Sotomayor, M AU - Schulten, K PY - 2007/05/25/ UR - http://dx.doi.org/10.1126/science.1137591 ER -