Electronic polarization effects on membrane translocation of anti-cancer drugs
文献情報
Atiyeh (Najla) Hosseini, Mohammad Reza Ejtehadi
Free-energy calculations are crucial for investigating biomolecular interactions. However, in theoretical studies, the neglect of electronic polarization can reduce predictive capabilities, specifically for free-energy calculations. To effectively mimick polarization, we explore a Charge Switching (CS) model, aiming to narrow the gap between computational and experimental results. The model requires quantum-level partial charge calculations of the molecule in different environments, combined with atomistic MD simulations. Studying three different anti-cancer drug molecules with three different phospholipid membranes, we show that the method significantly improves agreement with available experimental data. In contrast, using conventional fixed charge atomistic methods, qualitative discrepancies with experiments are observed, and we show that neglecting polarization may lead to an unphysical free energy sign inversion. While the CS method is here applied to anti-cancer drug-membrane translocation, it could be used more generally to study processes considering solvent effects.
関連文献
Cellulose ionics: switching ionic diode responses by surface charge in reconstituted cellulose films
Barak D. B. Aaronson, David Wigmore, Janet L. Scott, Igor Polikarpov, Frank Marken
DOI: 10.1039/C7AN00918F
Correcting transmission losses in short-wave infrared spatially offset Raman spectroscopy measurements to enable reduced fluorescence through-barrier detection
R. J. Hopkins, L. Lee, N. C. Shand
DOI: 10.1039/C7AN00187H
A luminescent and colorimetric probe based on the functionalization of gold nanoparticles by ruthenium(ii) complexes for heparin detection
Jing Li, Meng Cheng, Mei-Jin Li
DOI: 10.1039/C7AN01253E
Molecular profiling of single axons and dendrites in living neurons using electrosyringe-assisted electrospray mass spectrometry
Mingchen Xu, Rongrong Pan, Yue Zhu, Dechen Jiang, Hong-Yuan Chen
DOI: 10.1039/C8AN00483H
Single-molecule DNA visualization using AT-specific red and non-specific green DNA-binding fluorescent proteins
Jihyun Park, Seonghyun Lee, Nabin Won, Eunji Shin, Soo-Hyun Kim, Min-Young Chun, Jungyeun Gu, Gun-Young Jung, Kwang-Il Lim, Kyubong Jo
DOI: 10.1039/C8AN01426D
Cost-effective side-illumination darkfield nanoplasmonic marker microscopy
Mengjiao Qi, Cecile Darviot, Sergiy Patskovsky, Michel Meunier
DOI: 10.1039/C8AN01891J
“Fix and assay”: separating in-cellulo sphingolipid reactions from analytical assay in time and space using an aldehyde-based fixative
Angela Proctor
DOI: 10.1039/C8AN01353E
Microchip electrophoresis utilizing an in situ photopolymerized Phos-tag binding polyacrylamide gel for specific entrapment and analysis of phosphorylated compounds
Sachio Yamamoto, Miyuki Himeno, Masaya Kobayashi, Miki Akamatsu, Ryosuke Satoh
DOI: 10.1039/C7AN00836H
Functionalized gold nanoparticle-enhanced competitive assay for sensitive small-molecule metabolite detection using surface plasmon resonance
Bethany Griffith, Prasanna Bhomkar
DOI: 10.1039/C7AN01680H
Rational design of polymeric core shell ratiometric oxygen-sensing nanostructures
Aisling Byrne, Christopher S. Burke, Aaron Martin, Andreas Heise, Tia E. Keyes
DOI: 10.1039/C7AN00753A
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.














![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://static.chemtradehub.com/structs/870/870777-20-1-24ac.webp)