Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations

Zhen Yang; Hao Lin; Tian Gui; Rong Fei Zhou; Xiang Shu Chen

doi:10.1016/j.cclet.2013.09.009

Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations

Zhen Yang, Hao Lin, Tian Gui, Rong Fei Zhou, Xiang Shu Chen

Jiangxi Normal University

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The infrared (IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization (EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I-III modes.

Original language	English
Pages (from-to)	107-110
Number of pages	4
Journal	Chinese Chemical Letters
Volume	25
Issue number	1
DOIs	https://doi.org/10.1016/j.cclet.2013.09.009
State	Published - Jan 2014
Externally published	Yes

Keywords

Electrostatic polarization
IR spectra
Molecular dynamics
QM/MM

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10.1016/j.cclet.2013.09.009

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title = "Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations",

abstract = "The infrared (IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization (EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I-III modes.",

keywords = "Electrostatic polarization, IR spectra, Molecular dynamics, QM/MM",

author = "Zhen Yang and Hao Lin and Tian Gui and Zhou, {Rong Fei} and Chen, {Xiang Shu}",

year = "2014",

month = jan,

doi = "10.1016/j.cclet.2013.09.009",

language = "英语",

volume = "25",

pages = "107--110",

journal = "Chinese Chemical Letters",

issn = "1001-8417",

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TY - JOUR

T1 - Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations

AU - Yang, Zhen

AU - Lin, Hao

AU - Gui, Tian

AU - Zhou, Rong Fei

AU - Chen, Xiang Shu

PY - 2014/1

Y1 - 2014/1

N2 - The infrared (IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization (EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I-III modes.

AB - The infrared (IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization (EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I-III modes.

KW - Electrostatic polarization

KW - IR spectra

KW - Molecular dynamics

KW - QM/MM

UR - http://www.scopus.com/inward/record.url?scp=84892608952&partnerID=8YFLogxK

U2 - 10.1016/j.cclet.2013.09.009

DO - 10.1016/j.cclet.2013.09.009

M3 - 文章

AN - SCOPUS:84892608952

SN - 1001-8417

VL - 25

SP - 107

EP - 110

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 1

ER -

Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations

Abstract

Keywords

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