Predicting spectral properties of polarity sensitive dyes with QM/MM simulation

Swapnil Baral, Bjorn Baumeier, Edward Lyman

Research output: Contribution to journalMeeting AbstractAcademic

Abstract

Polarity sensitive, lipophilic dyes such as Laurdan report lipid packing in biomembranes, as the emission spectrum is red shifted in more polar environments. In simple membranes, the dye is more accessible to solvent in more disordered membranes, and the spectral shift is well-explained by dipolar relaxation of the solvent. However, in more complex systems other factors may contribute, especially hydrogen bonding between the environment and the chormophore. An approach has been developed in which the local environment is first sampled by classical molecular dynamics simulation of the dye in different environments, followed by prediction of the absorption spectrum by numerical quantum mechanics. Simulation results are presented for an optimized model of Laurdan and C-Laurdan for use with the CHARMM family of forcefields in a variety of membrane environments. Several different quantum methods are compared, including time-dependent density functional theory and GW-BSE.
LanguageEnglish
Pages272A-272A
JournalBiophysical Journal
Volume114
Issue number3
DOIs
StatePublished - 2 Feb 2018

Cite this

Baral, Swapnil ; Baumeier, Bjorn ; Lyman, Edward. / Predicting spectral properties of polarity sensitive dyes with QM/MM simulation. In: Biophysical Journal. 2018 ; Vol. 114, No. 3. pp. 272A-272A
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abstract = "Polarity sensitive, lipophilic dyes such as Laurdan report lipid packing in biomembranes, as the emission spectrum is red shifted in more polar environments. In simple membranes, the dye is more accessible to solvent in more disordered membranes, and the spectral shift is well-explained by dipolar relaxation of the solvent. However, in more complex systems other factors may contribute, especially hydrogen bonding between the environment and the chormophore. An approach has been developed in which the local environment is first sampled by classical molecular dynamics simulation of the dye in different environments, followed by prediction of the absorption spectrum by numerical quantum mechanics. Simulation results are presented for an optimized model of Laurdan and C-Laurdan for use with the CHARMM family of forcefields in a variety of membrane environments. Several different quantum methods are compared, including time-dependent density functional theory and GW-BSE.",
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Predicting spectral properties of polarity sensitive dyes with QM/MM simulation. / Baral, Swapnil; Baumeier, Bjorn; Lyman, Edward.

In: Biophysical Journal, Vol. 114, No. 3, 02.02.2018, p. 272A-272A.

Research output: Contribution to journalMeeting AbstractAcademic

TY - JOUR

T1 - Predicting spectral properties of polarity sensitive dyes with QM/MM simulation

AU - Baral,Swapnil

AU - Baumeier,Bjorn

AU - Lyman,Edward

PY - 2018/2/2

Y1 - 2018/2/2

N2 - Polarity sensitive, lipophilic dyes such as Laurdan report lipid packing in biomembranes, as the emission spectrum is red shifted in more polar environments. In simple membranes, the dye is more accessible to solvent in more disordered membranes, and the spectral shift is well-explained by dipolar relaxation of the solvent. However, in more complex systems other factors may contribute, especially hydrogen bonding between the environment and the chormophore. An approach has been developed in which the local environment is first sampled by classical molecular dynamics simulation of the dye in different environments, followed by prediction of the absorption spectrum by numerical quantum mechanics. Simulation results are presented for an optimized model of Laurdan and C-Laurdan for use with the CHARMM family of forcefields in a variety of membrane environments. Several different quantum methods are compared, including time-dependent density functional theory and GW-BSE.

AB - Polarity sensitive, lipophilic dyes such as Laurdan report lipid packing in biomembranes, as the emission spectrum is red shifted in more polar environments. In simple membranes, the dye is more accessible to solvent in more disordered membranes, and the spectral shift is well-explained by dipolar relaxation of the solvent. However, in more complex systems other factors may contribute, especially hydrogen bonding between the environment and the chormophore. An approach has been developed in which the local environment is first sampled by classical molecular dynamics simulation of the dye in different environments, followed by prediction of the absorption spectrum by numerical quantum mechanics. Simulation results are presented for an optimized model of Laurdan and C-Laurdan for use with the CHARMM family of forcefields in a variety of membrane environments. Several different quantum methods are compared, including time-dependent density functional theory and GW-BSE.

U2 - 10.1016/j.bpj.2017.11.1572

DO - 10.1016/j.bpj.2017.11.1572

M3 - Meeting Abstract

VL - 114

SP - 272A-272A

JO - Biophysical Journal

T2 - Biophysical Journal

JF - Biophysical Journal

SN - 0006-3495

IS - 3

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