A generalized G-SFED continuum solvation free energy calculation model
DC Field | Value | Language |
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dc.contributor.author | Lee, Sehan | - |
dc.contributor.author | Cho, Kwang-Hwi | - |
dc.contributor.author | Kang, Young-Mook | - |
dc.contributor.author | Scheraga, Harold A. | - |
dc.contributor.author | No, Kyoung Tai | - |
dc.date.available | 2018-05-09T14:14:30Z | - |
dc.date.created | 2018-04-17 | - |
dc.date.issued | 2013-02-19 | - |
dc.identifier.issn | 0027-8424 | - |
dc.identifier.uri | http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/11342 | - |
dc.description.abstract | An empirical continuum solvation model, solvation free energy density (SFED), has been developed to calculate solvation free energies of a molecule in the most frequently used solvents. A generalized version of the SFED model, generalized-SFED (G-SFED), is proposed here to calculate molecular solvation free energies in virtually any solvent. G-SFED provides an accurate and fast generalized framework without a complicated description of a solution. In the model, the solvation free energy of a solute is represented as a linear combination of empirical functions of the solute properties representing the effects of solute on various solute-solvent interactions, and the complementary solvent effects on these interactions were reflected in the linear expansion coefficients with a few solvent properties. G-SFED works well for a wide range of sizes and polarities of solute molecules in various solvents as shown by a set of 5,753 solvation free energies of diverse combinations of 103 solvents and 890 solutes. Octanol-water partition coefficients of small organic compounds and peptides were calculated with G-SFED with accuracy within 0.4 log unit for each group. The G-SFED computation time depends linearly on the number of nonhydrogen atoms (n) in a molecule, O(n). | - |
dc.publisher | NATL ACAD SCIENCES | - |
dc.relation.isPartOf | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
dc.subject | ORBITAL ELECTRONEGATIVITY METHOD | - |
dc.subject | MODIFIED PARTIAL EQUALIZATION | - |
dc.subject | BOUNDARY-ELEMENT METHOD | - |
dc.subject | ATOMIC CHARGES | - |
dc.subject | ELECTROSTATIC INTERACTIONS | - |
dc.subject | ANISOTROPIC DIELECTRICS | - |
dc.subject | AROMATIC-MOLECULES | - |
dc.subject | GLOBULAR-PROTEINS | - |
dc.subject | IONIC-SOLUTIONS | - |
dc.subject | C-PCM | - |
dc.title | A generalized G-SFED continuum solvation free energy calculation model | - |
dc.type | Article | - |
dc.identifier.doi | 10.1073/pnas.1221940110 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.110, no.8, pp.E662 - E667 | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000315954400008 | - |
dc.identifier.scopusid | 2-s2.0-84962393684 | - |
dc.citation.endPage | E667 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | E662 | - |
dc.citation.title | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
dc.citation.volume | 110 | - |
dc.contributor.affiliatedAuthor | Cho, Kwang-Hwi | - |
dc.type.docType | Article | - |
dc.description.oadoiVersion | published | - |
dc.subject.keywordAuthor | implicit solvent | - |
dc.subject.keywordAuthor | macromolecules | - |
dc.subject.keywordAuthor | linear time | - |
dc.subject.keywordPlus | ORBITAL ELECTRONEGATIVITY METHOD | - |
dc.subject.keywordPlus | MODIFIED PARTIAL EQUALIZATION | - |
dc.subject.keywordPlus | BOUNDARY-ELEMENT METHOD | - |
dc.subject.keywordPlus | ATOMIC CHARGES | - |
dc.subject.keywordPlus | ELECTROSTATIC INTERACTIONS | - |
dc.subject.keywordPlus | ANISOTROPIC DIELECTRICS | - |
dc.subject.keywordPlus | AROMATIC-MOLECULES | - |
dc.subject.keywordPlus | GLOBULAR-PROTEINS | - |
dc.subject.keywordPlus | IONIC-SOLUTIONS | - |
dc.subject.keywordPlus | C-PCM | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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