Cover Image, Volume 36, Issue 29
Electrostatics are the most important intermolecular interactions, governing polarization, formation of hydrogen bonds, solvation energies and equilibria of redox, tautomer, and protonation reactions. Computing protonation in proteins is particularly challenging. It is performed by using dielectricm...
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| Veröffentlicht in: | Journal of computational chemistry 2015-11, Vol.36 (29), p.i-ii |
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| description | Electrostatics are the most important intermolecular interactions, governing polarization, formation of hydrogen bonds, solvation energies and equilibria of redox, tautomer, and protonation reactions. Computing protonation in proteins is particularly challenging. It is performed by using dielectricmedia. The electrostatic energies of such systems are computed by solving the Poisson‐Boltzmann equation. The protein surface is approximated by faces of small cubes (left) or triangles (right). On page 2147 (DOI: 10.1002/jcc.24053), Ilkay Sakalli and Ernst‐Walter Knapp use triangles to cover the volume by tetrahedrons utilizing a finite element method yielding less equations for the PBE needed to compute pKa values. |
| doi_str_mv | 10.1002/jcc.24220 |
| format | Article |
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On page 2147 (DOI: 10.1002/jcc.24053), Ilkay Sakalli and Ernst‐Walter Knapp use triangles to cover the volume by tetrahedrons utilizing a finite element method yielding less equations for the PBE needed to compute pKa values.</description><identifier>ISSN: 0192-8651</identifier><identifier>EISSN: 1096-987X</identifier><identifier>DOI: 10.1002/jcc.24220</identifier><language>eng</language><publisher>Blackwell Publishing Ltd</publisher><ispartof>Journal of computational chemistry, 2015-11, Vol.36 (29), p.i-ii</ispartof><rights>2015 Wiley Periodicals, Inc.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjcc.24220$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjcc.24220$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids></links><search><title>Cover Image, Volume 36, Issue 29</title><title>Journal of computational chemistry</title><addtitle>J. Comput. Chem</addtitle><description>Electrostatics are the most important intermolecular interactions, governing polarization, formation of hydrogen bonds, solvation energies and equilibria of redox, tautomer, and protonation reactions. Computing protonation in proteins is particularly challenging. It is performed by using dielectricmedia. The electrostatic energies of such systems are computed by solving the Poisson‐Boltzmann equation. The protein surface is approximated by faces of small cubes (left) or triangles (right). 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| title | Cover Image, Volume 36, Issue 29 |
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