Article
Biochemistry & Molecular Biology
Klaudia Kwiecinska, Anna Stachowicz-Kusnierz, Beata Korchowiec, Maciej Roman, Wojciech M. Kwiatek, Anna Jagusiak, Irena Roterman, Jacek Korchowiec
Summary: The bioavailability of doxorubicin can be significantly enhanced by applying Congo red. Congo red particles act as molecular scissors to cut doxorubicin aggregates and incorporate them into small-sized Congo red clusters, promoting transfer through the membrane.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Anna Jagusiak, Katarzyna Chlopas, Grzegorz Zemanek, Izabela Koscik, Irena Roterman
Summary: The research aims to design a new drug carrier system by analyzing the interactions between CR-Dox complexes and proteins, with the goal of improving the safety and efficacy of targeted drug delivery.
Article
Chemistry, Physical
Maryam Akhondi, Effat Jamalizadeh, Ali Mohebbi
Summary: Amino-beta-cyclodextrin was explored as a pH-sensitive and smart carrier for Doxorubicin anticancer drug in this study, showing the ability to carry and release the drug under non-protonated and protonated conditions. Quantum chemistry calculations and molecular dynamics simulations were used to assess the structure and drug-carrying capabilities of the nanocarrier.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Auguste Tetenoire, Christopher Ehlert, J. I. Juaristi, Peter Saalfrank, M. Alducin
Summary: This study investigates the oxidation and desorption reactions of CO on Ru(0001) using ab initio molecular dynamics simulations. The results demonstrate that these reactions can be activated by femtosecond laser pulses and successfully reproduce the experimental observations of photoinduced oxidation and desorption.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Auguste Tetenoire, Christopher Ehlert, J. I. Juaristi, Peter Saalfrank, M. Alducin
Summary: This study used ab initio molecular dynamics simulations to investigate the photoinduced oxidation and desorption of CO on the Ru(0001) surface. The simulations successfully reproduced the experimental observations and provided insights into the competition between CO desorption and oxidation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Multidisciplinary
Alfredo Ricci Vasquez, Carmelo Mordini, Chloe Verniere, Martin Stadler, Maciej Malinowski, Chi Zhang, Daniel Kienzler, Karan K. Mehta, Jonathan P. Home
Summary: Using a single calcium ion trapped in a surface-electrode trap, the interaction of electric quadrupole transitions with a passively phase-stable optical standing wave field sourced by photonics integrated within the trap is studied. The optical fields are characterized through spatial mapping of the Rabi frequencies of both carrier and motional sideband transitions as well as ac Stark shifts. The measurements demonstrate the ability to engineer favorable combinations of sideband and carrier Rabi frequency as well as ac Stark shifts for specific tasks in quantum state control and metrology.
PHYSICAL REVIEW LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Sasipha Seetin, Patchreenart Saparpakorn, Jarunee Vanichtanankul, Danoo Vitsupakorn, Yongyuth Yuthavong, Sumalee Kamchonwongpaisan, Supa Hannongbua
Summary: This study investigated the interactions of a series of compounds with Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) and human DHFR enzymes using various methods. The analysis of key interactions provided a general scheme for designing selective inhibitors for PfDHFR.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
H. da Silva, B. K. Kendrick, N. Balakrishnan
Summary: Quantum calculations are reported for the stereodynamic control of the H + D-2 <-> D + HD chemical reaction in the energy range of 1-50 K. The results show significant control over the reaction by selectively preparing the molecular state, including the possibility of turning the reaction completely on or off.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Majid Moosavi, Mehrangiz Torkzadeh, Amir Nikpour
Summary: MXenes combined with ionic liquid electrolytes have shown great promise in energy storage systems. The nanoscopic structure of biodegradable choline-based ionic liquids (CBILs) and their water mixtures near the MXene surface was studied through quantum mechanics calculations and molecular dynamics simulations. The results revealed that the interaction between the anion and cation in CBILs affects their behavior on the MXene surface, and the presence of water molecules alters the dynamics and structural correlations of the system. Understanding the nano-scale behavior of these unique ionic liquids on MXenes has potential applications in energy storage systems.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Physics, Multidisciplinary
Tine Curk, Erik Luijten
Summary: Nanoparticles in solution acquire charge through surface groups, requiring the use of charge-regulating boundary conditions for proper description of electrostatic interactions. A hybrid Monte Carlo/molecular dynamics scheme is implemented to dynamically adjust charges of surface groups, qualitatively changing self-assembled structures. The conventional constant-charge approximation may be used under certain conditions, and the interplay between charge regulation and dielectric polarization is clarified.
PHYSICAL REVIEW LETTERS
(2021)
Article
Engineering, Chemical
Mingli Mu, Gangqiang Yu, Xinfeng Zhang, Ruinian Xu, Ning Wang, Biaohua Chen, Chengna Dai
Summary: This study proposes and systematically investigates the efficient capture of dichloromethane (DCM) with ionic liquids (ILs). Suitable carboxylic acid-based anions and quaternary phosphonium cations were screened, and the designed ILs of tetrabutylphosphonium hexanoate ([P4444][C5COO]) and tetrabutylammonium hexanoate ([N4444][C5COO]) were synthesized. The results show that [P4444][C5COO] exhibits the best absorption performance and the lowest Henry's law constant for DCM. The microscopic mechanism was explored through various experiments, revealing the dominance of the anion in the absorption process. The proposed IL shows promising potential as an alternative absorbent with high absorption capacity, suitable physicochemical properties, and excellent recyclability.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Chemistry, Physical
Patchreenart Saparpakorn, Aunlika Chimprasit, Theerawat Jantarat, Supa Hannongbua
Summary: This study investigates the binding of rilpivirine in FIV RT and uses virtual screening to search for new candidates from mushrooms. Cordyceamide A and B from cordyceps were found to be possible to bind with FIV RT, supported by previous reports. Molecular dynamics simulations and quantum chemical calculations confirmed their binding capabilities, with cordyceamide A showing better binding free energies than rilpivirine. The study highlights the potential of these interactions for FIV drug development.
MOLECULAR SIMULATION
(2022)
Article
Thermodynamics
Jie-Yao Lyu, Qiren Zhu, Xin Bai, Xuan Ren, Jing Li, Dongping Chen, Vitaly G. Kiselev, Yang Li, Wenming Yang
Summary: In this study, a detailed chemical kinetic mechanism consisting of 38 species and 131 reactions was developed to describe the initial decomposition process of FOX-7. The results showed that the H-atom transfer to the beta carbon atom followed by the nitro group elimination dominates the initial decomposition. This work provides quantitative predictions of the reaction pathways of gas-phase FOX-7 initial decomposition and serves as a foundation for the development of a fully detailed combustion kinetic mechanism for FOX-7.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Physical
G. M. Ibrahim, Saad Melhi Alshahrani, Eid Hamed Alosaimi, Wafa A. Alshahrani, B. El-Gammal, A. Fawzy, Nada Alqarni, Habib Elhouichet, Hosam M. Safaa
Summary: Magnetite was chemically treated with an active compound to prepare TMSPT-FCMNPs with controlled morphology and stability. These nanoparticles showed low spin properties and high adsorption capacity for anionic dye CR under Freundlich isothermal conditions.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Maamar Damous, Hamza Allal, Youghourta Belhocine, Soumeya Maza, Hocine Merazig
Summary: Indole and its derivatives were studied for their inhibitory behavior against copper corrosion using DFT and molecular dynamics simulations. The presence of carbonyl and carboxylic groups in the derivatives significantly affected the inhibition efficiency, with indole showing the lowest inhibition efficiency. Neutral inhibitors mainly physisorbed to the copper surface, while deprotonated inhibitors formed strong covalent Cu-N bonds through chemisorption on the Cu(111) surface.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Environmental Sciences
Anna Stachowicz-Kusnierz, Tomasz Seidler, Ewa Rogalska, Jacek Korchowiec, Beata Korchowiec
Article
Chemistry, Multidisciplinary
Denis Mashkovtsev, Wataru Mizukami, Jacek Korchowiec, Anna Stachowicz-Kusnierz, Yuriko Aoki
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Anna Stachowicz-Kusnierz, Beata Korchowiec, Jacek Korchowiec
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2020)
Article
Chemistry, Physical
Beata Korchowiec, Maria Janikowska-Sagan, Klaudia Kwiecinska, Anna Stachowicz-Kusnierz, Jacek Korchowiec
Summary: This study investigated the interactions of digitonin with cholesterol and diosgenin at the molecular level, revealing complex mechanisms involved. The results provide theoretical support for the potential membrane-associated applications of digitonin in the future.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Anna Stachowicz-Kusnierz, Beata Korchowiec, Ewa Rogalska, Jacek Korchowiec
Summary: The pulmonary alveolar subphase is covered with a mixture of lipids and proteins, known as lung surfactant, which is crucial for lung functioning. This study investigates the complex behavior of lung surfactant and its interaction with other molecules using experimental and computational approaches. Simple model systems consisting of two, three, or four components were utilized to gain insights into the interaction between lipids, proteins, drugs, and impurities. The results provide a better understanding of the structure and behavior of lung surfactants, which is valuable for developing new synthetic surfactants and protecting public health.
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Klaudia Kwiecinska, Anna Stachowicz-Kusnierz, Beata Korchowiec, Maciej Roman, Wojciech M. Kwiatek, Anna Jagusiak, Irena Roterman, Jacek Korchowiec
Summary: The bioavailability of doxorubicin can be significantly enhanced by applying Congo red. Congo red particles act as molecular scissors to cut doxorubicin aggregates and incorporate them into small-sized Congo red clusters, promoting transfer through the membrane.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Agnieszka Wiesner, Pawel Zagrodzki, Marek Jamrozik, Jacek Korchowiec, Monika Marcinkowska, Pawel Pasko
Summary: Chemometric analysis was used to investigate interactions between antiretroviral drugs and food. The study found that the chemical structures of the drugs may contribute to the variable food effect. Correlations between different features of the drugs and food were also revealed. This study is of great importance in understanding interactions between antiretroviral drugs and food.
BRITISH JOURNAL OF CLINICAL PHARMACOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Anna Stachowicz-Kusnierz, Beata Korchowiec, Jacek Korchowiec
Summary: Molecular dynamics simulations were used to study the behavior of four drugs (zalcitabine, stavudine, didanosine, and apricitabine) in a membrane environment. The drugs showed a higher affinity for POPG membranes compared to POPC membranes due to attractive long-range electrostatic interactions. The drugs accumulated in the polar headgroup region of the phospholipids, and two adsorption modes were observed depending on the penetration of the hydrophilic headgroup region. Apricitabine demonstrated more effective penetration of both POPC and POPG membranes, attributed to van der Waals interactions with the lipids sulfur atoms.
Article
Chemistry, Analytical
Beata Korchowiec, Anna Stachowicz-Kusnierz, Jacek Korchowiec
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2019)