A modified AMBER force field was developed and used to compute UV and NMR spectra of acetone in aq. soln. by an integrated computational tool rooted in the d. functional theory, the polarizable continuum model, and classical mol. dynamics. Provided that classical force fields are carefully reparameterized and validated, they can be part of a robust and effective approach, which can be used also by nonspecialists and provides a general and powerful complement to exptl. techniques.
Solvent Effects on the UV (n → pi*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach / Pavone, Michele; Crescenzi, Orlando; Morelli, Giovanni; Rega, Nadia; Barone, V.. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 116:4-5(2006), pp. 456-461. [10.1007/s00214-006-0098-0]
Solvent Effects on the UV (n → pi*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach
PAVONE, MICHELE;CRESCENZI, ORLANDO;MORELLI, GIOVANNI;REGA, NADIA;
2006
Abstract
A modified AMBER force field was developed and used to compute UV and NMR spectra of acetone in aq. soln. by an integrated computational tool rooted in the d. functional theory, the polarizable continuum model, and classical mol. dynamics. Provided that classical force fields are carefully reparameterized and validated, they can be part of a robust and effective approach, which can be used also by nonspecialists and provides a general and powerful complement to exptl. techniques.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
