New tetrahydroisoquinolines bearing nitrophenyl group targeting HSP90 and RET enzymes: synthesis, characterization and biological evaluation.

Authors: Bakhite, Etify A.¹ (AUTHOR) etafy@aun.edu.eg, Hassanien, Reda² (AUTHOR) Reda.h@sci.nvu.edu.eg, Farhan, Nasser² (AUTHOR) nasser-farhan@sci.nvu.edu.eg, Sayed, Eman M.² (AUTHOR) Emanmohsen@sci.nvu.edu.eg, Sharaky, Marwa³ (AUTHOR) marwa.sharaky@nci.cu.edu.eg

Source: BMC Chemistry. 2/21/2025, Vol. 19 Issue 1, p1-20. 20p.

Subject Terms: *HEAT shock proteins, *BINDING energy, *CELL cycle, *CELL lines, *METHYL iodide, *ACETAMIDE

In Silico Identification of Potential Clovibactin-like Antibiotics Binding to Unique Cell Wall Precursors in Diverse Gram-Positive Bacterial Strains.

Authors: Sierra-Hernandez, Olimpo^1,2 (AUTHOR), Saurith-Coronell, Oscar^1,2 (AUTHOR), Rodríguez-Macías, Juan³ (AUTHOR), Márquez, Edgar^2,4 (AUTHOR) ebrazon@uninorte.edu.co, Mora, José Ramón^4,5 (AUTHOR), Paz, José L.^5,6 (AUTHOR), Flores-Sumoza, Maryury^6,7 (AUTHOR), Mendoza-Mendoza, Adel^7,8 (AUTHOR), Flores-Morales, Virginia^8,9 (AUTHOR), Marrero-Ponce, Yovani^9,10 (AUTHOR), Barigye, Stephen J.¹¹ (AUTHOR), Martinez-Rios, Felix^1,9 (AUTHOR)

Source: International Journal of Molecular Sciences. Feb2025, Vol. 26 Issue 4, p1724. 23p.

Subject Terms: *BACTERIAL cell walls, *BINDING energy, *MOLECULAR docking, *DRUG resistance in microorganisms, *CELL anatomy, *MOLECULAR dynamics, *PROTEIN-ligand interactions

Mechanisms and Applications of Impurity-Driven Surface Modification in Magnesium Sulfate Crystallization.

Authors: Yang, Minhang^1,2, 18346185592@163.com, Cheng, Huaigang^1,2, chenghg@sxu.edu.cnsxzj1112@163.com, Zhao, Jing^1,2, wtcheng@sxu.edu.cn, Cheng, Wenting¹

Source: Crystals (2073-4352); Feb2025, Vol. 15 Issue 2, p190, 14p

X-Ray Photoelectron Spectroscopy (XPS) Study of Layered Double Hydroxides with Different Exchangeable Anions.

Authors: Kloprogge, J. Theo¹, theoklop@bigpond.com

Source: Applied Sciences (2076-3417); Feb2025, Vol. 15 Issue 3, p1318, 22p

Nano-Interaction Mechanism Between Crumb Rubber and Asphalt Components: A Molecular Dynamic Study.

Authors: Li, Jian^1,2, Lijian8162024@163.comlianghe@cqjtu.edu.cn, He, Liang¹

Source: Applied Sciences (2076-3417); Feb2025, Vol. 15 Issue 3, p1302, 19p

Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations.

Authors: Hdoufane, Ismail¹ (AUTHOR) i.hdoufane@uca.ac.ma, Oubahmane, Mehdi¹ (AUTHOR), Habibi, Youssef² (AUTHOR), Delaite, Christelle³ (AUTHOR), Alanazi, Mohammed M.⁴ (AUTHOR), Cherqaoui, Driss^1,2 (AUTHOR)

Source: Scientific Reports. 1/22/2025, Vol. 15 Issue 1, p1-15. 15p.

Subject Terms: *MOLECULAR dynamics, *BINDING energy, *STRUCTURAL models, *VIRUS diseases, *NATURAL products

Flexible framework of computing binding free energy using the energy representation theory of solution.

Authors: Okita, Kazuya¹ (AUTHOR), Maruyama, Yusei¹ (AUTHOR), Kasahara, Kento¹ (AUTHOR) kasahara@cheng.es.osaka-u.ac.jp, Matubayasi, Nobuyuki¹ (AUTHOR) nobuyuki@cheng.es.osaka-u.ac.jp

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-12. 12p.

Subject Terms: *BINDING energy, *THERMODYNAMIC cycles, *BOUND states, *ENERGY consumption, *MOLECULAR dynamics, *ASPIRIN

Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.

Authors: Moncada, Félix¹ (AUTHOR) felix.moncada@fysik.su.se, Reyes, Andrés² (AUTHOR), Pettersson, Lars G. M.¹ (AUTHOR) lgm@fysik.su.se

Source: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-13. 13p.

Subject Terms: *BINDING energy, *PROTONS, *ROTATIONAL symmetry, *DENSITY functional theory, *QUANTUM chemistry, *ELECTRON configuration

Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study.

Authors: Rebai, Redouane^1,2 (AUTHOR) redouane.rebai@univ-biskra.dz, Jasmin, Luc³ (AUTHOR) luc.jasmin@ucsf.edu, Boudah, Abdennacer² (AUTHOR)

Source: Pharmaceuticals (14248247). Jan2025, Vol. 18 Issue 1, p76. 18p.

Subject Terms: *VIRTUAL high-throughput screening (Drug development), *BINDING energy, *MOLECULAR dynamics, *MOLECULAR docking, *CYTOTOXINS, *ALANINE aminotransferase

Halothermophilic Cas9 and dCas9 Interaction with Variety sgRNA In-silico.

Authors: Lischer, Kenny^1,2, lischer.kenny@ui.ac.id, Hayati, Kholisoh³, Fabian, Muhammad Haykal¹, Laksmi, Fina Amreta⁴, Nugraha, Yudhi^5,6, Rizqi, Hamdan Dwi⁷, Fauziyya, Riri⁸, Sarmoko⁸, Mohamad Ali, Mohd Shukuri⁹

Source: International Journal of Technology; Jan2025, Vol. 16 Issue 1, p322-331, 10p

Effect of Al and Ta Impurities on Si Adsorption on (001) and (111) Surfaces of B1-TiN.

Authors: Koroteev, Yury M.¹, koroteev@ispms.rusoo1@tpu.ru, Svyatkin, Leonid A.², svyatkin@tpu.ru, Ognev, Sergey O.^1,2, Silkin, Vyacheslav M.^3,4,5,6, vyacheslav.silkin@ehu.es

Source: Crystals (2073-4352); Jan2025, Vol. 15 Issue 1, p37, 22p

LC-MS profiling and cytotoxic activity of Angiopteris helferiana against HepG2 cell line: Molecular insight to investigate anticancer agent.

Authors: Pandey, Bipindra¹ (AUTHOR), Thapa, Shankar¹ (AUTHOR) tshankar551@gmail.com, Biradar, Mahalakshmi Suresha² (AUTHOR), Singh, Bhoopendra³ (AUTHOR), Ghale, Jaya Bahadur⁴ (AUTHOR), Kharel, Pramod⁵ (AUTHOR), Jha, Prabhat Kumar⁶ (AUTHOR), Yadav, Ram Kishor⁶ (AUTHOR), Dawadi, Sujan⁷ (AUTHOR), V., Poojashree⁸ (AUTHOR)

Source: PLoS ONE. 12/31/2024, Vol. 19 Issue 12, p1-24. 24p.

Subject Terms: *BINDING energy, *MOLECULAR docking, *BIOACTIVE compounds, *CANCER-related mortality, *LIVER cancer

Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale.

Authors: Lao, Ka Un¹ (AUTHOR) laoku@vcu.edu

Source: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-18. 18p.

Subject Terms: *BINDING energy, *ELECTRONIC structure, *MACHINE learning, *ATOMS

High Correlation Between Li + Solvation Energy and Li + Ionic Conductivity in Lithium Metal Battery Electrolytes.

Authors: Choi, Jihoon¹ (AUTHOR) chchc2059@gmail.com, Han, Young-Kyu¹ (AUTHOR) ykenergy@dongguk.edu

Source: International Journal of Molecular Sciences. Dec2024, Vol. 25 Issue 24, p13268. 12p.

Subject Terms: *IONIC conductivity, *BINDING energy, *SOLVENTS, *ELECTROLYTES, *ANIONS

Two-dimensional optical binding based on graphene surface plasmon excitation.

Authors: Ferrari, H.¹ (AUTHOR) hferrari@austral.edu.ar, Cuevas, M.¹ (AUTHOR)

Source: Journal of Chemical Physics. 12/7/2024, Vol. 161 Issue 21, p1-11. 11p.

Subject Terms: *BINDING energy, *ELECTROMAGNETIC theory, *POTENTIAL energy, *GRAPHENE, *NANOPARTICLES

Structural Similarity-Induced Inter-Component Interaction in Silicone Polymer-Based Composite Sunscreen Film for Enhanced UV Protection.

Authors: Chen, Yuyan¹ (AUTHOR) chenyuyan@proya.com, Xu, Hanwen¹ (AUTHOR) liuyuhang@proya.com, Liu, Yuhang¹ (AUTHOR) fuqiuting@proya.com, Fu, Qiuting¹ (AUTHOR) zhangpingling@proya.com, Zhang, Pingling¹ (AUTHOR) zhoujie74@proya.com, Zhou, Jie¹ (AUTHOR) donghongyu@proya.com, Dong, Hongyu¹ (AUTHOR), Yan, Xiaodong² (AUTHOR) xuhanwen48@proya.com

Source: Polymers (20734360). Dec2024, Vol. 16 Issue 23, p3317. 17p.

Subject Terms: *BINDING energy, *SUNSCREENS (Cosmetics), *POLYDIMETHYLSILOXANE, *POWDERS, *SILICONES

Screening length of a heavy quark–antiquark pair in non-commutative plasma.

Authors: Wu, Ping-ping¹ (AUTHOR) wupp@hpu.edu.cn, Zhu, Xiangrong² (AUTHOR) xrongzhu@zjhu.edu.cn, Zhang, Zi-qiang³ (AUTHOR) zhangzq@cug.edu.cn

Source: European Physical Journal C -- Particles & Fields. Dec2024, Vol. 84 Issue 12, p1-7. 7p.

Subject Terms: *BINDING energy

From Molecules to Amoeboid Movement: A New Way for Understanding the Morphology Through Actin-Binding Proteins.

Authors: Volkova, Ekaterina¹ (AUTHOR) ekaterina.volkova@zin.ru, Pozdnyakov, Igor¹ (AUTHOR) valeria.polezhaeva@zin.ru, Petukhov, Mikhail² (AUTHOR) petukhov_mg@pnpi.nrcki.ru, Polezhaeva, Valeriia^1,3 (AUTHOR)

Source: Biomolecules (2218-273X). Dec2024, Vol. 14 Issue 12, p1583. 21p.

Subject Terms: *BINDING energy, *MOLECULAR shapes, *SMALL capitalization stocks, *UNICELLULAR organisms, *AMOEBA

Effect of the Nucleosome-Depleted Region in the Transcribed Regions of Saccharomyces cerevisiae Genes on Exogenous Gene Expression.

Authors: Wang, Shuyan¹, wsykk0914@126.com, Li, Hong¹, ndlihong@imu.edu.cn, Li, Xiaolong¹

Source: Applied Sciences (2076-3417); Dec2024, Vol. 14 Issue 23, p11339, 17p

A-Site Ion Doping in Cs 2 AgBiBr 6 Double Perovskite Films for Improved Optical and Photodetector Performance.

Authors: Wu, Yuejia¹, Meng, Yanpeng¹, Hu, Qirun¹, Shen, Songchao¹, Zhang, Chengxi¹, Bian, Ang¹, angbian@just.edu.cn, Dai, Jun¹

Source: Crystals (2073-4352); Dec2024, Vol. 14 Issue 12, p1068, 14p