Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000772631> ?p ?o ?g. }
- W2000772631 endingPage "10445" @default.
- W2000772631 startingPage "10435" @default.
- W2000772631 abstract "A new approach for the molecular dynamics simulation of proton-coupled electron transfer reactions in solution is presented. The solute is represented by a four-state valence bond model, and the solvent is described by explicit solvent molecules. The nuclear quantum effects of the transferring hydrogen are incorporated with a procedure based on a series of purely classical molecular dynamics simulations. The resulting mixed electronic/vibrational free energy surfaces depend on two solvent reaction coordinates corresponding to electron and proton transfer. This approach is shown to be equivalent to adiabatic mixed quantum/classical molecular dynamics, in which the nuclear quantum effects are included during the simulation, under well-defined, physically reasonable conditions. The results of the application of this approach to a model system are compared to those from a previous study based on a dielectric continuum treatment of the solvent. In addition, specific molecular motions of the solvent associated with proton-coupled electron transfer are identified, and solvent configurations that couple the proton and electron transfer reactions are characterized. This methodology may be implemented using commercial molecular dynamics software packages with little or no modification to the existing programs." @default.
- W2000772631 created "2016-06-24" @default.
- W2000772631 creator A5001804143 @default.
- W2000772631 creator A5041302371 @default.
- W2000772631 date "2001-10-01" @default.
- W2000772631 modified "2023-10-16" @default.
- W2000772631 title "Molecular Dynamics Simulation of Proton-Coupled Electron Transfer in Solution" @default.
- W2000772631 cites W1486599573 @default.
- W2000772631 cites W1964803504 @default.
- W2000772631 cites W1969713223 @default.
- W2000772631 cites W1973565199 @default.
- W2000772631 cites W1978936677 @default.
- W2000772631 cites W1979112715 @default.
- W2000772631 cites W1981295027 @default.
- W2000772631 cites W1981823225 @default.
- W2000772631 cites W1981974472 @default.
- W2000772631 cites W1983663688 @default.
- W2000772631 cites W1986888115 @default.
- W2000772631 cites W1988519401 @default.
- W2000772631 cites W1990208157 @default.
- W2000772631 cites W1991794210 @default.
- W2000772631 cites W1993177346 @default.
- W2000772631 cites W1995418055 @default.
- W2000772631 cites W2002265279 @default.
- W2000772631 cites W2008241402 @default.
- W2000772631 cites W2009422146 @default.
- W2000772631 cites W2010775213 @default.
- W2000772631 cites W2019012502 @default.
- W2000772631 cites W2020003535 @default.
- W2000772631 cites W2031107710 @default.
- W2000772631 cites W2033551141 @default.
- W2000772631 cites W2036668414 @default.
- W2000772631 cites W2041540545 @default.
- W2000772631 cites W2041638382 @default.
- W2000772631 cites W2051008414 @default.
- W2000772631 cites W2051437883 @default.
- W2000772631 cites W2055296111 @default.
- W2000772631 cites W2056768042 @default.
- W2000772631 cites W2063293602 @default.
- W2000772631 cites W2066556212 @default.
- W2000772631 cites W2069697021 @default.
- W2000772631 cites W2074399070 @default.
- W2000772631 cites W2074768610 @default.
- W2000772631 cites W2075258114 @default.
- W2000772631 cites W2076004384 @default.
- W2000772631 cites W2077980991 @default.
- W2000772631 cites W2079642199 @default.
- W2000772631 cites W2083088477 @default.
- W2000772631 cites W2089832215 @default.
- W2000772631 cites W2091237955 @default.
- W2000772631 cites W2092645948 @default.
- W2000772631 cites W2095325942 @default.
- W2000772631 cites W2103389503 @default.
- W2000772631 cites W2108476236 @default.
- W2000772631 cites W2108760867 @default.
- W2000772631 cites W2120373381 @default.
- W2000772631 cites W2122401010 @default.
- W2000772631 cites W2162166182 @default.
- W2000772631 cites W3104017686 @default.
- W2000772631 doi "https://doi.org/10.1021/jp012102x" @default.
- W2000772631 hasPublicationYear "2001" @default.
- W2000772631 type Work @default.
- W2000772631 sameAs 2000772631 @default.
- W2000772631 citedByCount "17" @default.
- W2000772631 countsByYear W20007726312012 @default.
- W2000772631 countsByYear W20007726312013 @default.
- W2000772631 countsByYear W20007726312014 @default.
- W2000772631 countsByYear W20007726312016 @default.
- W2000772631 countsByYear W20007726312019 @default.
- W2000772631 countsByYear W20007726312021 @default.
- W2000772631 crossrefType "journal-article" @default.
- W2000772631 hasAuthorship W2000772631A5001804143 @default.
- W2000772631 hasAuthorship W2000772631A5041302371 @default.
- W2000772631 hasConcept C109663097 @default.
- W2000772631 hasConcept C110010208 @default.
- W2000772631 hasConcept C121332964 @default.
- W2000772631 hasConcept C123669783 @default.
- W2000772631 hasConcept C139358910 @default.
- W2000772631 hasConcept C147120987 @default.
- W2000772631 hasConcept C147597530 @default.
- W2000772631 hasConcept C147789679 @default.
- W2000772631 hasConcept C159467904 @default.
- W2000772631 hasConcept C168900304 @default.
- W2000772631 hasConcept C178429038 @default.
- W2000772631 hasConcept C178790620 @default.
- W2000772631 hasConcept C184779094 @default.
- W2000772631 hasConcept C185592680 @default.
- W2000772631 hasConcept C2780471494 @default.
- W2000772631 hasConcept C32909587 @default.
- W2000772631 hasConcept C54516573 @default.
- W2000772631 hasConcept C59593255 @default.
- W2000772631 hasConcept C62520636 @default.
- W2000772631 hasConcept C84114770 @default.
- W2000772631 hasConcept C97355855 @default.
- W2000772631 hasConceptScore W2000772631C109663097 @default.
- W2000772631 hasConceptScore W2000772631C110010208 @default.
- W2000772631 hasConceptScore W2000772631C121332964 @default.
- W2000772631 hasConceptScore W2000772631C123669783 @default.