Gromologist: A GROMACS-oriented utility library for structure and topology manipulation by Miłosz Wieczór, Jacek Czub, Modesto Orozco

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Purification and Molecular Characterization of a Mammalian Neurotoxin as a Pharmaceutical Tool from the Venom of Iranian Scorpion Androctonus crassicauda by Hadi Rabiei, Abbas Zare Mirakabadi, Bita Mohtat, Behrooz Mirza

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Predicting inhibitors of OATP1B1 via heterogeneous OATP-ligand interaction graph neural network (HOLIgraph) by Mehrsa Mardikoraem, Joelle N. Eaves, Theodore Belecciu, Nathaniel Pascual, Alexander Aljets, Bruno Hagenbuch, Erik M. Shapiro, Benjamin J. Orlando, Daniel R. Woldring

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Structural and Functional Analysis of the Human IQSEC2 S1474Qfs*133 Mutation by Yonat Israel, Aaron Lowenkamp, Michael Shokhen, Shai Netser, Shlomo Wagner, Joseph Zarowin, Shaun Orth, Veronika Borisov, Orit Lache, Nina S. Levy, Andrew P. Levy

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Microwave coprocessing of modafinil with Gelucire®: Thermal and compression characteristics by Derar Omari, Assayed Sallam, Iyad Rashid, Shereen M. Assaf, Faisal Akayleh, Khaldoun A. Al-Sou′od

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Application of in-silico docking for green electrochemical quantification of prucalopride succinate in pharmaceutical, urine, and milk matrices by Ahmed R. Mohamed, Rania A. Sayed, Abdalla Shalaby, Hany Ibrahim

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Structure-Based Identification of Natural MTH1 Inhibitors for Breast Cancer Therapy via Molecular Docking and Dynamics Simulations by Abdullah S. Alawam, Mubarak A. Alamri

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Synthesis, ADME, and In Silico Molecular Docking Study of Novel N-Substituted <i>β</i>-Carboline Analogs as a Potential Anticancer Agent by Sunil Gaikwad

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Identification of Novel 4-Oxo-4H-chromen-Hydroxamic Acid Derivative Targeting Selected HDAC Isoforms by Rosaline Ashraf, Mai Adel, Rabah A. T. Serya, Khaled A. M. Abouzid

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A Refined Model of the CFTR Membrane Transporter as a Tool to Revert Misbehavior by Pedro M. S. Suzano, Michael González-Durruthy, Ricardo J. Ferreira, Cátia A. Bonito, Margarida D. Amaral, Daniel J. V. A. dos Santos

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Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach by Iqra Shafiq, Iram Irshad, Romaisa Zahid, Khalid Mahmood, Sarfraz Ahmed, Saifullah Bullo, Norah Alhokbany

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Unveiling the potential biochemical effects of selected heterocyclic compounds as human Type-A γ-aminobutyric acid (GABA A) Modulator: An Insilico Approach by Abel Kolawole Oyebamiji, Sunday Adewale Akintelu, Oluwakemi Ebenezer, Faith Eniola Olujinmi, David O. Adekunle, Adesoji Alani Olanrewaju, Omowumi Temitayo Akinola, Samson Olusegun Afolabi, Ehimen Anastasia Erazua, Ayodeji Arnold Olaseinde

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In silico study of properties in the series of 1-alkyl-4-(((5-nitrofuran-2-yl)methylene)amino)- 1,2,4-triazole halides by L. I. Kucherenko, T. S. Brytanova, A. S. Hotsulia

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Synthesis, Antibacterial Evaluation and Molecular Modeling of Novel Chalcone Derivatives Incorporating the Diphenyl Ether Moiety by Shiyuan Li, Hong Jin

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Identification of potent multi-target antiviral natural compounds from the fungal metabolites against aspartyl viral polymerases by Zohreh Sahhaf Razavi, Ali Ramazani, Armin Zarei

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A Spectroscopic and In Silico Description of the Non-Covalent Interactions of Phthalic Acid Imide Derivatives with Deoxyribonucleic Acid—Insights into Their Binding Characteristics... by Aleksandra Marciniak, Edward Krzyżak, Dominika Szkatuła, Krystian Mazurkiewicz, Aleksandra Kotynia

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The Use of Biomass-Derived Chitosan for Colorimetric pH Detection by Ezekiel Edward Nettey-Oppong, Riaz Muhammad, Dohyun Yoo, Sun-Hyeop Hwang, Ahmed Ali, Chacha Saidi Mwita, Hyun-Woo Jeong, Seong-Wan Kim, Young-Seek Seok, Seung Ho Choi

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Potential trace element markers of naphthogenesis processes: modeling and experimentation by Tatyana N. Aleksandrova, Valentin V. Kuznetsov, Nadezhda V. Nikolaeva

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Recent Applications of In Silico Approaches for Studying Receptor Mutations Associated with Human Pathologies by Matteo Pappalardo, Federica Maria Sipala, Milena Cristina Nicolosi, Salvatore Guccione, Simone Ronsisvalle

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Design and synthesis of antiproliferative 2-oxoindolin-3-ylidenes incorporating urea function with potential VEGFR-2 inhibitory properties by Dalia R. Aboshouk, M. Adel Youssef, Siva S. Panda, Benson M. Kariuki, Mohamed S. Bekheit, Ahmed R. Hamed, Walid Fayad, Ahmed A. F. Soliman, Adel S. Girgis

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