On the application of simple explicit water models to the simulations of biomolecules
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| Format: | Artículo científico |
| Language: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876448544291815424 |
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| author | Cristiano Ruch Guimãres Werneck |
| author_facet | Cristiano Ruch Guimãres Werneck |
| contents | On the application of simple explicit water models to the simulations of biomolecules Cristiano Ruch Guimãres Werneck Gabriela Barreiro César Augusto Oliveira Fernandes de Ricardo Alencastro Bicca de Física, Astronomía y Matemáticas Computer simulations of biomolecular systems have achieved a significant importance in science as they provideinformation regarding structure, dynamics, and energetics of biomolecules that are inaccessible to experimentalmeasuring techniques. In this work, some important aspects of the simulation of biomolecular systemsare described. An overview of the most popular protein force fields, simple explicit water models for thesimulation 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 calciumchannel and human Cytomegalovirus protease) through the application of simple explicit water modelscombined with protein force fields are discussed. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434115 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| format | Artículo científico |
| id | redalyc_46434115 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | On the application of simple explicit water models to the simulations of biomolecules Cristiano Ruch Guimãres Werneck Física, Astronomía y Matemáticas On the application of simple explicit water models to the simulations of biomolecules Cristiano Ruch Guimãres Werneck Gabriela Barreiro César Augusto Oliveira Fernandes de Ricardo Alencastro Bicca de Física, Astronomía y Matemáticas Computer simulations of biomolecular systems have achieved a significant importance in science as they provideinformation regarding structure, dynamics, and energetics of biomolecules that are inaccessible to experimentalmeasuring techniques. In this work, some important aspects of the simulation of biomolecular systemsare described. An overview of the most popular protein force fields, simple explicit water models for thesimulation 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 calciumchannel and human Cytomegalovirus protease) through the application of simple explicit water modelscombined with protein force fields are discussed. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434115 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| title | On the application of simple explicit water models to the simulations of biomolecules |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434115 |