NDLI: Vibrational spectroscopy of water in hydrated lipid multi-bilayers. II. Two-dimensional infrared and peak shift observables within different theoretical approximations

Content Provider	PubMed Central
Author	Gruenbaum, Scott M. Pieniazek, Piotr A. Skinner, J. L.
Copyright Year	2011
Abstract	In a previous report, we calculated the infrared absorption spectrum and both the isotropic and anisotropic pump-probe signals for the OD stretch of isotopically dilute water in dilauroylphosphatidylcholine (DLPC) multi-bilayers as a function of the lipid hydration level. These results were then compared to recent experimental measurements and are in generally good agreement. In this paper, we will further investigate the structure and dynamics of hydration water using molecular dynamics simulations and calculations of the two-dimensional infrared and vibrational echo peak shift observables for hydration water in DLPC membranes. These observables have not yet been measured experimentally, but future comparisons may provide insight into spectral diffusion processes and hydration water heterogeneity. We find that at low hydration levels the motion of water molecules inside the lipid membrane is significantly arrested, resulting in very slow spectral diffusion. At higher hydration levels, spectral diffusion is more rapid, but still slower than in bulk water. We also investigate the effects of several common approximations on the calculation of spectroscopic observables by computing these observables within multiple levels of theory. The impact of these approximations on the resulting spectra affects our interpretation of these measurements and reveals that, for example, the cumulant approximation, which may be valid for certain systems, is not a good approximation for a highly heterogeneous environment such as hydration water in lipid multi-bilayers.
Related Links	http://dx.doi.org/10.1063/1.3655671
Starting Page	164506
File Format	PDF
ISSN	00219606
e-ISSN	10897690
Journal	The Journal of Chemical Physics
Issue Number	16
Volume Number	135
Language	English
Publisher	American Institute of Physics
Publisher Date	2011-01-01
Access Restriction	Open
Rights Holder	American Institute of Physics
Subject Keyword	Physical and Theoretical Chemistry Physics and Astronomy(all) Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Medicine Physical and Theoretical Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables

Water dynamics in small reverse micelles in two solvents: Two-dimensional infrared vibrational echoes with two-dimensional background subtraction

Nonlinear response of vibrational excitons: Simulating the two-dimensional infrared spectrum of liquid water

Two-dimensional infrared spectroscopy of azido-nicotinamide adenine dinucleotide in water

Decelerated Water Dynamics and Vibrational Couplings of Hydrated DNA Mapped by Two-Dimensional Infrared Spectroscopy

Probing intermolecular couplings in liquid water with two-dimensional infrared photon echo spectroscopy

Simulations of two-dimensional infrared and stimulated resonance Raman spectra of photoactive yellow protein

Geometry determination of complexes in a molecular liquid mixture using Electron-Vibration-Vibration two-dimensional infrared spectroscopy with a vibrational transition density cube method

Distinguishing gramicidin D conformers through two-dimensional infrared spectroscopy of vibrational excitons

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. II. Two-dimensional infrared and peak shift observables within different theoretical approximations

Similar Documents

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables

Water dynamics in small reverse micelles in two solvents: Two-dimensional infrared vibrational echoes with two-dimensional background subtraction

Nonlinear response of vibrational excitons: Simulating the two-dimensional infrared spectrum of liquid water

Two-dimensional infrared spectroscopy of azido-nicotinamide adenine dinucleotide in water

Decelerated Water Dynamics and Vibrational Couplings of Hydrated DNA Mapped by Two-Dimensional Infrared Spectroscopy

Probing intermolecular couplings in liquid water with two-dimensional infrared photon echo spectroscopy

Simulations of two-dimensional infrared and stimulated resonance Raman spectra of photoactive yellow protein

Geometry determination of complexes in a molecular liquid mixture using Electron-Vibration-Vibration two-dimensional infrared spectroscopy with a vibrational transition density cube method

Distinguishing gramicidin D conformers through two-dimensional infrared spectroscopy of vibrational excitons

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. II. Two-dimensional infrared and peak shift observables within different theoretical approximations