| Full text | |
| Author(s): |
Teodoro, T. Q.
[1, 2]
;
Koenis, M. A. J.
[3]
;
Galembeck, S. E.
[2]
;
Nicu, V. P.
[4]
;
Buma, W. J.
[3]
;
Visscher, L.
[1]
Total Authors: 6
|
| Affiliation: | [1] Vrije Univ Amsterdam, Fac Sci, Amsterdam Ctr Multiscale Modeling, de Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
[2] Univ Sao Paulo, FFCLRP, Dept Quim, Av Bandeirantes 3900, BR-14040901 Sao Paulo - Brazil
[3] Univ Amsterdam, Vant Hoff Inst Mol Sci, Sci Pk 904, NL-1098 XH Amsterdam - Netherlands
[4] Lucian Blaga Univ Sibiu, Dept Environm Sci Phys Phys Educ & Sport, Ioan Ratiu St 7-9, Sibiu 550012 - Romania
Total Affiliations: 4
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry Letters; v. 9, n. 23, p. 6878-6882, DEC 6 2018. |
| Web of Science Citations: | 0 |
| Abstract | |
Theoretical calculations of vibrational properties are widely used to explain and predict experimental spectra. However, with standard quantum chemical methods all molecular motions are considered, which is rather time-consuming for large molecules. Because typically only a specific spectral region is of experimental interest, we propose here an efficient method that allows calculation of only a selected frequency interval. After a computationally cheap low-level estimate of the molecular motions, the computational time is proportional to the number of normal modes needed to describe this frequency range. Results for a medium-sized molecule show a reduction in computational time of up to 1 order of magnitude with negligible loss in accuracy. We also show that still larger computational savings are possible by using an additional intensity-selection procedure. (AU) | |
| FAPESP's process: | 16/07787-4 - Development of a computational toolbox for the analysis of chiral molecular systems using vibrational circular dichroism |
| Grantee: | Tiago Quevedo Teodoro |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation |
| Grantee: | Norberto Peporine Lopes |
| Support Opportunities: | BIOTA-FAPESP Program - Thematic Grants |
| FAPESP's process: | 16/23165-3 - Implementation of a combined Hessian technique for obtaining VCD spectra |
| Grantee: | Tiago Quevedo Teodoro |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |
| FAPESP's process: | 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site |
| Grantee: | Sergio Emanuel Galembeck |
| Support Opportunities: | Regular Research Grants |