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A refined hydrogen bond potential for flexible protein models

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Enciso, Marta and Rey, Antonio (2010) A refined hydrogen bond potential for flexible protein models. The Journal of Chemical Physics, 132 (23). p. 235102. ISSN 0021-9606

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Official URL: http://aip.scitation.org/doi/10.1063/1.3436723



Abstract

One of the major disadvantages of coarse-grained hydrogen bond potentials, for their use in protein folding simulations, is the appearance of abnormal structures when these potentials are used in flexible chain models, and no other geometrical restrictions or energetic contributions are defined into the system.We have efficiently overcome this problem, for chains of adequate size in a relevant temperature range, with a refined coarse-grained hydrogen bond potential. With it, we have been able to obtain nativelike alpha-helices and beta-sheets in peptidic systems, and successfully reproduced the competition between the populations of these secondary structure elements by the effect of temperature and concentration changes. In this manuscript we detail the design of the interaction potential and thoroughly examine its applicability in energetic and structural terms, considering factors such as chain length, concentration, and temperature.


Item Type:Article
Subjects:Sciences > Chemistry > Chemistry, Physical and theoretical
ID Code:43833
Deposited On:18 Jul 2017 09:29
Last Modified:21 Jul 2017 10:16

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