Electrostatics calculations: recent methodological advances and applications to membranes
Calculations of electrostatic energies and forces are at the heart of the theoretical modeling of biological molecules. During the past year, new methods for accurately treating electrostatic interactions have been developed for all-atom simulations and for modeling systems in which the uninterestin...
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| Veröffentlicht in: | Current Opinion in Structural Biology 2001-04, Vol.11 (2), p.253-261 |
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| container_title | Current Opinion in Structural Biology |
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| creator | Tobias, Douglas J |
| description | Calculations of electrostatic energies and forces are at the heart of the theoretical modeling of biological molecules. During the past year, new methods for accurately treating electrostatic interactions have been developed for all-atom simulations and for modeling systems in which the uninteresting part of the system, for example, the solvent, is represented implicitly. Recent applications of electrostatic energy calculations have revealed new principles concerning the role of electrostatics in peptide binding to membranes and ion transport across membranes through protein channels. |
| doi_str_mv | 10.1016/S0959-440X(00)00198-6 |
| format | Article |
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During the past year, new methods for accurately treating electrostatic interactions have been developed for all-atom simulations and for modeling systems in which the uninteresting part of the system, for example, the solvent, is represented implicitly. Recent applications of electrostatic energy calculations have revealed new principles concerning the role of electrostatics in peptide binding to membranes and ion transport across membranes through protein channels.</description><subject>Cell Membrane - chemistry</subject><subject>Cell Membrane - metabolism</subject><subject>Electrostatics</subject><subject>Ewald sums</subject><subject>membranes</subject><subject>Models, Chemical</subject><subject>molecular modelling</subject><subject>periodic boundary conditions</subject><subject>Poisson-Boltzmann calculations</subject><subject>Proteins - chemistry</subject><subject>Proteins - metabolism</subject><subject>simulation</subject><subject>solvation models</subject><subject>Solvents</subject><subject>Static Electricity</subject><issn>0959-440X</issn><issn>1879-033X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkMtKxDAUhoMoznh5BKUr0UX1pJe0cSMyjBcYcKHCuAqZ9FQjbVOTdMC3N3NBl26SkPOdnPwfIScULilQdvUMPOdxlsH8HOACgPIyZjtkTMuCx5Cm810y_kVG5MC5TwBgNCv3yYjShBc8ZWPyNm1QeWucl14rFynZqKEJZ9O568iiws5HLfoPU5nGvOtQj2S1lJ1CF8muimTfN-F23RB5E9h2YWWH7ojs1bJxeLzdD8nr3fRl8hDPnu4fJ7ezWGVJ4WNGZZJzuqgVoJLAEpBlvYojM-QKOZaACxrWvAwVniRc1WVOC6nypMoopofkbPNub83XgM6LVjuFTRM-YQYnigIylgINYL4BVYjrLNait7qV9ltQECunYu1UrIQJALF2KljoO90OGBYtVn9dW4kBuNkAGGIuNVrhlMZgqNJBoBeV0f-M-AGByoiP</recordid><startdate>20010401</startdate><enddate>20010401</enddate><creator>Tobias, Douglas J</creator><general>Elsevier Ltd</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20010401</creationdate><title>Electrostatics calculations: recent methodological advances and applications to membranes</title><author>Tobias, Douglas J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c427t-61a2591bfc0eca0620a8f0019a4e9ce9e80eb1e80580a89229cf8517ac52d41e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>Cell Membrane - chemistry</topic><topic>Cell Membrane - metabolism</topic><topic>Electrostatics</topic><topic>Ewald sums</topic><topic>membranes</topic><topic>Models, Chemical</topic><topic>molecular modelling</topic><topic>periodic boundary conditions</topic><topic>Poisson-Boltzmann calculations</topic><topic>Proteins - chemistry</topic><topic>Proteins - metabolism</topic><topic>simulation</topic><topic>solvation models</topic><topic>Solvents</topic><topic>Static Electricity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tobias, Douglas J</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Current Opinion in Structural Biology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tobias, Douglas J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electrostatics calculations: recent methodological advances and applications to membranes</atitle><jtitle>Current Opinion in Structural Biology</jtitle><addtitle>Curr Opin Struct Biol</addtitle><date>2001-04-01</date><risdate>2001</risdate><volume>11</volume><issue>2</issue><spage>253</spage><epage>261</epage><pages>253-261</pages><issn>0959-440X</issn><eissn>1879-033X</eissn><abstract>Calculations of electrostatic energies and forces are at the heart of the theoretical modeling of biological molecules. 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| ispartof | Current Opinion in Structural Biology, 2001-04, Vol.11 (2), p.253-261 |
| issn | 0959-440X 1879-033X |
| language | eng |
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| source | MEDLINE; Elsevier ScienceDirect Journals |
| subjects | Cell Membrane - chemistry Cell Membrane - metabolism Electrostatics Ewald sums membranes Models, Chemical molecular modelling periodic boundary conditions Poisson-Boltzmann calculations Proteins - chemistry Proteins - metabolism simulation solvation models Solvents Static Electricity |
| title | Electrostatics calculations: recent methodological advances and applications to membranes |
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