DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, JW | - |
dc.contributor.author | Rhee, YM | - |
dc.date.accessioned | 2016-03-31T07:38:14Z | - |
dc.date.available | 2016-03-31T07:38:14Z | - |
dc.date.created | 2015-02-04 | - |
dc.date.issued | 2014-12 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.other | 2015-OAK-0000031650 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/13848 | - |
dc.description.abstract | An accurate description of nonbonded interactions is important in investigating dynamics of molecular systems. In many situations, fixed point charge models are successfully applied to explaining various chemical phenomena. However, these models with conventional formulations will not be appropriate in elucidating the detailed dynamics during nonadiabatic events. This is mainly because the chemical properties of any molecule, especially its electronic populations, significantly change with respect to molecular distortions in the vicinity of the surface crossing. To overcome this issue in molecular simulations yet within the framework of the fixed point charge model, we define a diabatic electronic population matrix and substitute it for the conventional adiabatic partial charges. We show that this matrix can be readily utilized toward attaining more reliable descriptions of Coulombic interactions, in combination with the interpolation formalism for obtaining the intramolecular interaction potential. We demonstrate how the mixed formalism with the diabatic charges and the interpolation can be applied to molecular simulations by conducting adiabatic and nonadiabatic molecular dynamics trajectory calculations of the green fluorescent protein chromophore anion in aqueous environment. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.title | Diabatic Population Matrix Formalism for Performing Molecular Mechanics Style Simulations with Multiple Electronic States | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/CT5006856 | - |
dc.author.google | Park, JW | - |
dc.author.google | Rhee, YM | - |
dc.relation.volume | 10 | - |
dc.relation.issue | 12 | - |
dc.relation.startpage | 5238 | - |
dc.relation.lastpage | 5253 | - |
dc.contributor.id | 10200056 | - |
dc.relation.journal | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.10, no.12, pp.5238 - 5253 | - |
dc.identifier.wosid | 000346324000005 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 5253 | - |
dc.citation.number | 12 | - |
dc.citation.startPage | 5238 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 10 | - |
dc.contributor.affiliatedAuthor | Rhee, YM | - |
dc.identifier.scopusid | 2-s2.0-84916917818 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 4 | - |
dc.description.scptc | 4 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACES | - |
dc.subject.keywordPlus | GREEN FLUORESCENT PROTEIN | - |
dc.subject.keywordPlus | ULTRAFAST SOLVATION DYNAMICS | - |
dc.subject.keywordPlus | POLARIZABLE FORCE-FIELD | - |
dc.subject.keywordPlus | VALENCE-BOND APPROACH | - |
dc.subject.keywordPlus | BLOCK DIAGONALIZATION | - |
dc.subject.keywordPlus | COMPUTER-SIMULATION | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | INDUCTION ENERGIES | - |
dc.subject.keywordPlus | QUANTUM-CHEMISTRY | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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