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On the application of simple explicit water models to the simulations of biomolecules

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dc.creator Guimarães Cristiano Ruch Werneck
dc.creator Barreiro Gabriela
dc.creator Oliveira César Augusto Fernandes de
dc.creator Alencastro Ricardo Bicca de
dc.date 2004
dc.date.accessioned 2013-06-01T11:13:14Z
dc.date.available 2013-06-01T11:13:14Z
dc.date.issued 2013-06-01
dc.identifier http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100016
dc.identifier http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=2004&volume=34&issue=1&spage=126
dc.identifier.uri http://koha.mediu.edu.my:8181/jspui/handle/123456789/8456
dc.description Computer simulations of biomolecular systems have achieved a significant importance in science as they provide information regarding structure, dynamics, and energetics of biomolecules that are inaccessible to experimental measuring techniques. In this work, some important aspects of the simulation of biomolecular systems are described. An overview of the most popular protein force fields, simple explicit water models for the simulation of liquid water, and different approaches to treat the boundaries of the system is presented. Also, studies conducted in our group illustrating successful simulations of three biomolecules (thrombin, L-type calcium channel and human Cytomegalovirus protease) through the application of simple explicit water models combined with protein force fields are discussed.
dc.publisher Sociedade Brasileira de Física
dc.source Brazilian Journal of Physics
dc.title On the application of simple explicit water models to the simulations of biomolecules


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