Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations
文献情報
Miguel A. Soler, José Zúñiga, Alberto Requena, Adolfo Bastida
Despite the increasing evidence that conformational transitions in peptides and proteins are driven by specific vibrational energy pathways along the molecule, the current experimental techniques of analysis do as yet not allow to study these biophysical processes in terms of anisotropic energy flows. Computational methods offer a complementary approach to obtain a more detailed understanding of the vibrational and conformational dynamics of these systems. Accordingly, in this work we investigate jointly the vibrational energy distribution and the conformational dynamics of trialanine peptide in water solution at room temperature by applying the Instantaneous Normal Mode analysis to the results derived from equilibrium molecular dynamics simulations. It is shown that conformational changes in trialanine are triggered by the vibrational energy accumulated in the low-frequency modes of the molecule, and that excitation is caused exclusively by thermal fluctuations of the solute–solvent system, thus excluding the possibility of an intramolecular vibrational energy redistribution process.
関連文献
A density functional study of silver clusters on a stepped graphite surface: formation of self-assembled nano-wires
Akansha Singh, Prasenjit Sen
DOI: 10.1039/C5CP01016K
Influence of the interface in quantum corrections on the low-temperature resistance of La2/3Sr1/3MnO3 trilayer masking thin films
Yuan Jin, Xiao-Peng Cui, Wei-Hua Han, Shi-Xun Cao, Yu-Ze Gao, Jin-Cang Zhang
DOI: 10.1039/C5CP00842E
Low temperature (550–700 K) oxidation pathways of cyclic ketones: dominance of HO2-elimination channels yielding conjugated cyclic coproducts
Adam M. Scheer, Oliver Welz, Subith S. Vasu, David L. Osborn, Craig A. Taatjes
DOI: 10.1039/C4CP06097K
Lasing in DNA–CTMA doped with Rhodamine 610 in butanol
T. Bazaru Rujoiu, A. Petris, V. I. Vlad, I. Rau, A.-M. Manea, F. Kajzar
DOI: 10.1039/C5CP01727K
A microfluidic platform for quantitative measurements of effective protein charges and single ion binding in solution
Therese W. Herling, Paolo Arosio, Thomas Müller, Sara Linse, Tuomas P. J. Knowles
DOI: 10.1039/C5CP00746A
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
Jinfeng Zhao, Junsheng Chen, Jianyong Liu, Mark R. Hoffmann
DOI: 10.1039/C4CP05651E
Three-dimensional sp2-hybridized carbons consisting of orthogonal nanoribbons of graphene and net C
Meng Hu, Xu Dong, Bingchao Yang, Bo Xu, Dongli Yu, Julong He
DOI: 10.1039/C5CP01621E
Two-dimensional electronic-vibrational spectra: modeling correlated electronic and nuclear motion
F. Terenziani, A. Painelli
DOI: 10.1039/C5CP01485A
Functional carbon nanotubes for high-quality charge transfer and moisture regulation through membranes: structural and functional insights
Annarosa Gugliuzza, Valentino Pingitore, Domenico Miriello
DOI: 10.1039/C5CP00750J
New particle formation and growth from methanesulfonic acid, trimethylamine and water
Haihan Chen, Michael J. Ezell, Kristine D. Arquero, Mychel E. Varner, Matthew L. Dawson, R. Benny Gerber, Barbara J. Finlayson-Pitts
DOI: 10.1039/C5CP00838G
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














