Escaping free-energy minima. Export

@article{citeulike:272179, abstract = {We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.}, address = {Centro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland.}, author = {Laio, A. and Parrinello, M.}, citeulike-article-id = {272179}, citeulike-linkout-0 = {http://dx.doi.org/10.1073/pnas.202427399}, citeulike-linkout-1 = {http://www.pnas.org/content/99/20/12562.abstract}, citeulike-linkout-2 = {http://www.pnas.org/content/99/20/12562.full.pdf}, citeulike-linkout-3 = {http://www.pnas.org/cgi/content/abstract/99/20/12562}, citeulike-linkout-4 = {http://view.ncbi.nlm.nih.gov/pubmed/12271136}, citeulike-linkout-5 = {http://www.hubmed.org/display.cgi?uids=12271136}, day = {1}, doi = {10.1073/pnas.202427399}, issn = {0027-8424}, journal = {Proc Natl Acad Sci U S A}, keywords = {chapt\_cmn, free\_energy}, month = {October}, number = {20}, pages = {12562--12566}, posted-at = {2008-02-19 10:04:16}, priority = {4}, title = {Escaping free-energy minima.}, url = {http://dx.doi.org/10.1073/pnas.202427399}, volume = {99}, year = {2002} }

TY - JOUR ID - citeulike:272179 L3 - citeulike-article-id:272179 N2 - We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution. IS - 20 JF - Proc Natl Acad Sci U S A SN - 0027-8424 AD - Centro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland. EP - 12566 TI - Escaping free-energy minima. VL - 99 SP - 12562 KW - chapt_cmn KW - free_energy AU - Laio, A AU - Parrinello, M PY - 2002/10/01/ UR - http://dx.doi.org/10.1073/pnas.202427399 ER -