دورية أكاديمية
Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation
| العنوان: | Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation |
|---|---|
| المؤلفون: | Wu, Tianmin, Yang, Lijiang, Zhang, Ruiting, Shao, Qiang, Zhuang, Wei |
| المساهمون: | Zhuang, W (reprint author), Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China., Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China., Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China., Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Shanghai Inst Mat Med, Shanghai 201203, Peoples R China. |
| المصدر: | EI ; SCI |
| بيانات النشر: | journal of physical chemistry a |
| سنة النشر: | 2013 |
| المجموعة: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| مصطلحات موضوعية: | 2-DIMENSIONAL INFRARED-SPECTROSCOPY, FREE-ENERGY LANDSCAPE, PROTEIN-FOLDING PROBLEM, AMIDE-I, MOLECULAR-DYNAMICS, VIBRATIONAL SPECTROSCOPY, TRANSITION-STATE, WATER, CONFORMATION, MINIMIZATION |
| الوصف: | We simulated the equilibrium isotope-edited FTIR and 2DIR spectra of a beta-hairpin peptide trpzip2 at a series of temperatures. The simulation was based on the configuration distributions generated using the GB(OBC) implicit solvent model and the integrated tempering sampling (ITS) technique. A soaking procedure was adapted to generate the peptide in explicit solvent configurations for the spectroscopy calculations. The nonlinear exciton propagation (NEP) method was then used to calculate the spectra. Agreeing with the experiments, the intensities and ellipticities of the isotope-shifted peaks in our simulated signals have the site-specific temperature dependences, which suggest the inhomogeneous local thermal stabilities along the peptide chain. Our simulation thus proposes a cost-effective means to understand a peptide's conformational change and related IR spectra across its thermal unfolding transition. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000322503200042&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Test ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; 3 ; ARTICLE ; 29 ; 6256-6263 ; 117 |
| نوع الوثيقة: | journal/newspaper |
| اللغة: | English |
| تدمد: | 1089-5639 |
| العلاقة: | JOURNAL OF PHYSICAL CHEMISTRY A.2013,117,(29),6256-6263.; 817547; http://hdl.handle.net/20.500.11897/221732Test; WOS:000322503200042 |
| DOI: | 10.1021/jp400625a |
| الإتاحة: | https://doi.org/20.500.11897/221732Test https://doi.org/10.1021/jp400625aTest https://hdl.handle.net/20.500.11897/221732Test |
| رقم الانضمام: | edsbas.3838B399 |
| قاعدة البيانات: | BASE |
| تدمد: | 10895639 |
|---|---|
| DOI: | 10.1021/jp400625a |