A computational multi-targeting approach for drug repositioning for psoriasis treatment by Akachukwu Ibezim, Emmanuel Onah, Ebubechukwu N. Dim, Fidele Ntie-Kang

Subjects: “…Binding free energies…”
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GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems by Anshuman Kumar, Pablo R. Arantes, Aakash Saha, Giulia Palermo, Bryan M. Wong

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Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method by Maziar Heidari, Kurt Kremer, Raffaello Potestio, Robinson Cortes-Huerto

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Using Chou’s 5-Step Rule to Evaluate the Stability of Tautomers: Susceptibility of 2-[(Phenylimino)-methyl]-cyclohexane-1,3-diones to Tautomerization Based on the Calculated Gibbs... by Robert Dobosz, Jan Mućko, Ryszard Gawinecki

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Oxygen (O2) reduction reaction on Ba-doped LaMnO3 cathodes in solid oxide fuel cells: a density functional theory study by Albert Aniagyei, Caroline Kwawu, Ralph Kwakye, Boniface Yeboah Antwi, Jonathan Osei-Owusu

Subjects: “…Gibbs free energies…”
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Natural Compounds Targeting Thymic Stromal Lymphopoietin (TSLP): A Promising Therapeutic Strategy for Atopic Dermatitis by Muhammad Suleman, Chiara Moltrasio, Paola Maura Tricarico, Angelo Valerio Marzano, Sergio Crovella

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QM-CSA: A Novel Quantum Mechanics-Based Protocol for Evaluation of the Carcinogen-Scavenging Activity of Polyphenolic Compounds by Veronika Furlan, Jelena Tošović, Urban Bren

Subjects: “…activation-free energies…”
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Selective Inhibition of HDAC1 by Macrocyclic Polypeptide for the Treatment of Glioblastoma: A Binding Mechanistic Analysis Based on Molecular Dynamics by Yang Zhang, Yang Zhang, Tingting Fu, Yuxiang Ren, Fengcheng Li, Guoxun Zheng, Jiajun Hong, Xiaojun Yao, Weiwei Xue, Feng Zhu, Feng Zhu

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Some Notes on the Thermodynamic Accuracy of Coarse-Grained Models by Ewa Anna Oprzeska-Zingrebe, Jens Smiatek

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Computational Modelling of Anti-Carcinogenic Effects of Naringenin by Lamija Ahmetović, Veronika Furlan, Urban Bren

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Immunoinformatics- and Bioinformatics-Assisted Computational Designing of a Novel Multiepitopes Vaccine Against Cancer-Causing Merkel Cell Polyomavirus by Nahlah Makki Almansour

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Design of a Multi-Epitopes Vaccine against Hantaviruses: An Immunoinformatics and Molecular Modelling Approach by Saba Ismail, Sumra Wajid Abbasi, Maha Yousaf, Sajjad Ahmad, Khalid Muhammad, Yasir Waheed

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Voltammetric Study For Cuso4 in Presence of Safranin (Saf ) in Hcl Solutions using New Multicarbon Nanotubes Doped with Nano Tantalum Pentoxide Working Electrode by Esmhassan Arafa Gooma, Moustafa A Diab, Adel Z Sonbati, Gannat S Abd Elraoof

Subjects: “…Stability Constants and Gibbs Free Energies of Complexation.…”
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A novel vaccine construct against Zika virus fever: insights from epitope-based vaccine discovery through molecular modeling and immunoinformatics approaches by Metab Alharbi, Abdulrahman Alshammari, Jawza F. Alsabhan, Sami I. Alzarea, Talal Alshammari, Fawaz Alasmari, Abdullah F. Alasmari

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Voltammetric Study For Cuso4 in Presence of Safranin (Saf ) in Hcl Solutions using New Multicarbon Nanotubes Doped with Nano Tantalum Pentoxide Working Electrode by Esmhassan Arafa Gooma, Moustafa A Diab, Adel Z Sonbati, Gannat S Abd Elraoof

Subjects: “…Stability Constants and Gibbs Free Energies of Complexation.…”
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Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach by Leonor Contreras, Ignacio Villarroel, Camila Torres, Roberto Rozas

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Solubility analysis of homologous series of amino acids and solvation energetics in aqueous potassium sulfate solution by Aslam Hossain, Kalachand Mahali, Bijoy Krishna Dolui, Partha Sarathi Guin, Sanjay Roy

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DNA Aptamers Block the Receptor Binding Domain at the Spike Protein of SARS-CoV-2 by Fabrizio Cleri, Fabrizio Cleri, Marc F. Lensink , Ralf Blossey

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Design of a Multi-Epitopes Based Chimeric Vaccine against <i>Enterobacter cloacae</i> Using Pan-Genome and Reverse Vaccinology Approaches by Wafa Abdullah I. Al-Megrin, Alaa Karkashan, Abdullah M. Alnuqaydan, Faris F. Aba Alkhayl, Faris Alrumaihi, Ahmad Almatroudi, Khaled S. Allemailem

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Unlocking Quantum Catalysis in Topological Trivial Materials: A Case Study of Janus Monolayer MoSMg by Ying Yang, Jialin Gong, Xiaotian Wang, Zhenxiang Cheng, Tie Yang

Subjects: “…Gibbs free energies…”
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