Matches in SemOpenAlex for { <https://semopenalex.org/work/W2018707926> ?p ?o ?g. }
- W2018707926 abstract "Polarizable continuum models (PCMs) are a widely used family of implicit solvent models based on reaction-field theory and boundary-element discretization of the solute/continuum interface. An often overlooked aspect of these theories is that discretization of the interface typically does not afford a continuous potential energy surface for the solute. In addition, we show that discretization can lead to numerical singularities and violations of exact variational conditions. To fix these problems, we introduce the switching/Gaussian (SWIG) method, a discretization scheme that overcomes several longstanding problems with PCMs. Our approach generalizes a procedure introduced by York and Karplus [J. Phys. Chem. A 103, 11060 (1999)], extending it beyond the conductor-like screening model. Comparison to other purportedly smooth PCM implementations reveals certain artifacts in these alternative approaches, which are avoided using the SWIG methodology. The versatility of our approach is demonstrated via geometry optimizations, vibrational frequency calculations, and molecular dynamics simulations, for solutes described using quantum mechanics and molecular mechanics." @default.
- W2018707926 created "2016-06-24" @default.
- W2018707926 creator A5018575713 @default.
- W2018707926 creator A5052766760 @default.
- W2018707926 date "2010-12-28" @default.
- W2018707926 modified "2023-10-16" @default.
- W2018707926 title "A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach" @default.
- W2018707926 cites W1964017432 @default.
- W2018707926 cites W1966947126 @default.
- W2018707926 cites W1967161862 @default.
- W2018707926 cites W1967225771 @default.
- W2018707926 cites W1969233159 @default.
- W2018707926 cites W1977669558 @default.
- W2018707926 cites W1984245248 @default.
- W2018707926 cites W1991523967 @default.
- W2018707926 cites W1995794402 @default.
- W2018707926 cites W1997151511 @default.
- W2018707926 cites W1998927892 @default.
- W2018707926 cites W1999797546 @default.
- W2018707926 cites W2000472373 @default.
- W2018707926 cites W2001892027 @default.
- W2018707926 cites W2003650819 @default.
- W2018707926 cites W2006982601 @default.
- W2018707926 cites W2008517988 @default.
- W2018707926 cites W2009475085 @default.
- W2018707926 cites W2015903283 @default.
- W2018707926 cites W2021502908 @default.
- W2018707926 cites W2023028199 @default.
- W2018707926 cites W2025624195 @default.
- W2018707926 cites W2029582401 @default.
- W2018707926 cites W2029867653 @default.
- W2018707926 cites W2029961407 @default.
- W2018707926 cites W2030841140 @default.
- W2018707926 cites W2038083805 @default.
- W2018707926 cites W2039559098 @default.
- W2018707926 cites W2039998738 @default.
- W2018707926 cites W2042453106 @default.
- W2018707926 cites W2046424037 @default.
- W2018707926 cites W2053516731 @default.
- W2018707926 cites W2054769800 @default.
- W2018707926 cites W2055327257 @default.
- W2018707926 cites W2055555514 @default.
- W2018707926 cites W2058848030 @default.
- W2018707926 cites W2062849896 @default.
- W2018707926 cites W2063831812 @default.
- W2018707926 cites W2068343065 @default.
- W2018707926 cites W2069002738 @default.
- W2018707926 cites W2072279792 @default.
- W2018707926 cites W2075324010 @default.
- W2018707926 cites W2080782169 @default.
- W2018707926 cites W2120901082 @default.
- W2018707926 cites W2139132850 @default.
- W2018707926 cites W2144272974 @default.
- W2018707926 cites W2326203395 @default.
- W2018707926 cites W2327110389 @default.
- W2018707926 cites W27727037 @default.
- W2018707926 cites W3005081750 @default.
- W2018707926 doi "https://doi.org/10.1063/1.3511297" @default.
- W2018707926 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21197980" @default.
- W2018707926 hasPublicationYear "2010" @default.
- W2018707926 type Work @default.
- W2018707926 sameAs 2018707926 @default.
- W2018707926 citedByCount "160" @default.
- W2018707926 countsByYear W20187079262012 @default.
- W2018707926 countsByYear W20187079262013 @default.
- W2018707926 countsByYear W20187079262014 @default.
- W2018707926 countsByYear W20187079262015 @default.
- W2018707926 countsByYear W20187079262016 @default.
- W2018707926 countsByYear W20187079262017 @default.
- W2018707926 countsByYear W20187079262018 @default.
- W2018707926 countsByYear W20187079262019 @default.
- W2018707926 countsByYear W20187079262020 @default.
- W2018707926 countsByYear W20187079262021 @default.
- W2018707926 countsByYear W20187079262022 @default.
- W2018707926 countsByYear W20187079262023 @default.
- W2018707926 crossrefType "journal-article" @default.
- W2018707926 hasAuthorship W2018707926A5018575713 @default.
- W2018707926 hasAuthorship W2018707926A5052766760 @default.
- W2018707926 hasConcept C121332964 @default.
- W2018707926 hasConcept C121864883 @default.
- W2018707926 hasConcept C12843 @default.
- W2018707926 hasConcept C134306372 @default.
- W2018707926 hasConcept C139287275 @default.
- W2018707926 hasConcept C148093993 @default.
- W2018707926 hasConcept C163716315 @default.
- W2018707926 hasConcept C2776122248 @default.
- W2018707926 hasConcept C28826006 @default.
- W2018707926 hasConcept C32909587 @default.
- W2018707926 hasConcept C33923547 @default.
- W2018707926 hasConcept C62520636 @default.
- W2018707926 hasConcept C73000952 @default.
- W2018707926 hasConcept C74650414 @default.
- W2018707926 hasConcept C84035572 @default.
- W2018707926 hasConceptScore W2018707926C121332964 @default.
- W2018707926 hasConceptScore W2018707926C121864883 @default.
- W2018707926 hasConceptScore W2018707926C12843 @default.
- W2018707926 hasConceptScore W2018707926C134306372 @default.
- W2018707926 hasConceptScore W2018707926C139287275 @default.
- W2018707926 hasConceptScore W2018707926C148093993 @default.
- W2018707926 hasConceptScore W2018707926C163716315 @default.