{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,27]],"date-time":"2023-10-27T04:57:37Z","timestamp":1698382657107},"reference-count":38,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3264,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>We have developed a novel simulation strategy based on cellular automata methods which can be used to simulate a variety of physicochemical processes, including those involved in polymerization. Our approach leads to dynamic, parallel models. This strategy can address several classes of questions in technologically or scientifically important systems for which only limited structural or dynamical information is available by current experimental techniques. We illustrate the use of our methods by creating a model of lignification in vivo. The monomers are represented by pseudo\u2010diatomic molecules as a refinement to the usual point\u2010particle geometry normally used in such models. Our lignification model captures the essence of the underlying physical processes, as evidenced by the fact that it reproduces satisfactorily many experimentally determined properties of lignin. Due to the inherent efficiency of parallel cellular automata, our simulation strategy shows great promise, particularly for modeling species of very high molecular weight (over 10<jats:sup>6<\/jats:sup> daltons). \u00a9 1995 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540161002","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:56Z","timestamp":1104628016000},"page":"1181-1191","source":"Crossref","is-referenced-by-count":4,"title":["Discrete, dynamic polymer modeling: A pseudo\u2010diatomic model of lignin"],"prefix":"10.1002","volume":"16","author":[{"given":"Marc R.","family":"Roussel","sequence":"first","affiliation":[]},{"given":"Carmay","family":"Lim","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","first-page":"1","volume-title":"Lignings\u2014Occurrence, Formation, Structure and Reactions","author":"Sarkanen K. 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