Analytical Methods in Supramolecular Chemistry 2012
DOI: 10.1002/9783527644131.ch16
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Theoretical Methods for Supramolecular Chemistry

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Cited by 3 publications
(5 citation statements)
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“…It should be stressed that point charges entering eqn (9) are never optimized by the JOYCE procedure and the electrostatic term remains constant at the value it was assigned. In such a way, the assigned point charges can remain consistent between the inter-and the intra-molecular terms of eqn (1). Conversely, intramolecular LJ parameters can be either assigned to literature values or optimized by JOYCE2.0.…”
Section: Intramolecular Force Field Expressionmentioning
confidence: 99%
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“…It should be stressed that point charges entering eqn (9) are never optimized by the JOYCE procedure and the electrostatic term remains constant at the value it was assigned. In such a way, the assigned point charges can remain consistent between the inter-and the intra-molecular terms of eqn (1). Conversely, intramolecular LJ parameters can be either assigned to literature values or optimized by JOYCE2.0.…”
Section: Intramolecular Force Field Expressionmentioning
confidence: 99%
“…The JOYCE protocol derives all parameters that define the intramolecular E intra term from the information contained in the energies, gradients and Hessian matrices computed at the QM level on the isolated target molecule. Once parameterized, E intra is coupled to its inter-molecular counterpart through eqn (1), thus yielding a complete FF, suitable for condensed phase computer simulations. The parameters defining E inter (i.e.…”
Section: Basicsmentioning
confidence: 99%
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“…Additionally, theoretical chemistry provides efficient and accurate methods for the structural and physicochemical characterization of molecular aggregates that complement insights obtained by experimental techniques …”
Section: Introductionmentioning
confidence: 99%
“…Thanks to the massive increase of computational resources in the past two decades, computer simulation techniques,[1, 2] as molecular dynamics (MD) or Monte Carlo, have nowadays become powerful tools in many different fields of supramolecular chemistry,[3] as the study of soft matter structural and dynamic properties[4–7] or the investigation of biomolecular functions in solution. [8–10] Indeed, it is now possible to perform MD atomistic simulations on bulk phases up to thousands of medium sized molecules for several tenths of nanoseconds,[6, 7, 11–13] whereas large biomolecules can be studied in solution up to the microsecond regime.…”
Section: Introductionmentioning
confidence: 99%