Solving the Computational Puzzle: Toward a Pragmatic Pathway for Modeling Low-Energy Vibrational Modes of Pharmaceutical Crystals
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Solving the Computational Puzzle : Toward a Pragmatic Pathway for Modeling Low-Energy Vibrational Modes of Pharmaceutical Crystals. / Berzins, Karlis; Sutton, Joshua J.; Fraser-Miller, Sara J.; Rades, Thomas; Korter, Timothy M.; Gordon, Keith C.
In: Crystal Growth & Design, Vol. 20, No. 10, 2020, p. 6947-6955.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Solving the Computational Puzzle
T2 - Toward a Pragmatic Pathway for Modeling Low-Energy Vibrational Modes of Pharmaceutical Crystals
AU - Berzins, Karlis
AU - Sutton, Joshua J.
AU - Fraser-Miller, Sara J.
AU - Rades, Thomas
AU - Korter, Timothy M.
AU - Gordon, Keith C.
PY - 2020
Y1 - 2020
N2 - Five pharmaceutically relevant compounds with increasing molecular complexity, benzoic acid, diphenylacetic acid, L-tyrosine, celecoxib (form III), and carvedilol (form II), were investigated using a combination of low-frequency Raman (LFR) spectroscopy measurements and theoretical solid-state density functional theory (DFT) calculations. L-Tyrosine, specifically, was investigated in more detail to evaluate the effect and rationale for using specific computational parameters. The experimental data were used to validate the DFT simulations by probing the spectral dynamics of the low-energy vibrational modes in a broad temperature range. Principal component analysis (PCA) and individual peak analysis were also used to further elucidate temperature-induced changes. Given the nature of the conducted theoretical calculations, LFR measurements in a cold environment proved especially useful to accurately assess their quality due to complex, temperature-induced spectral dynamics for most of the investigated compounds (especially, L-tyrosine).
AB - Five pharmaceutically relevant compounds with increasing molecular complexity, benzoic acid, diphenylacetic acid, L-tyrosine, celecoxib (form III), and carvedilol (form II), were investigated using a combination of low-frequency Raman (LFR) spectroscopy measurements and theoretical solid-state density functional theory (DFT) calculations. L-Tyrosine, specifically, was investigated in more detail to evaluate the effect and rationale for using specific computational parameters. The experimental data were used to validate the DFT simulations by probing the spectral dynamics of the low-energy vibrational modes in a broad temperature range. Principal component analysis (PCA) and individual peak analysis were also used to further elucidate temperature-induced changes. Given the nature of the conducted theoretical calculations, LFR measurements in a cold environment proved especially useful to accurately assess their quality due to complex, temperature-induced spectral dynamics for most of the investigated compounds (especially, L-tyrosine).
KW - TRIPLE-ZETA VALENCE
KW - NEUTRON-DIFFRACTION
KW - RAMAN-SPECTROSCOPY
KW - BENZOIC-ACID
KW - L-TYROSINE
KW - BASIS-SETS
KW - TEMPERATURE
KW - STABILITY
KW - COCRYSTALS
KW - COMPONENTS
U2 - 10.1021/acs.cgd.0c00997
DO - 10.1021/acs.cgd.0c00997
M3 - Journal article
VL - 20
SP - 6947
EP - 6955
JO - Crystal Growth & Design
JF - Crystal Growth & Design
SN - 1528-7483
IS - 10
ER -
ID: 252304289