Artykuły w czasopismach na temat „Standard Binding Free Energy”
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Kötter, Alex, Henning D. Mootz i Andreas Heuer. "Standard Binding Free Energy of a SIM–SUMO Complex". Journal of Chemical Theory and Computation 15, nr 11 (17.09.2019): 6403–10. http://dx.doi.org/10.1021/acs.jctc.9b00428.
Pełny tekst źródłaGeneral, Ignacio J. "A Note on the Standard State’s Binding Free Energy". Journal of Chemical Theory and Computation 6, nr 8 (15.07.2010): 2520–24. http://dx.doi.org/10.1021/ct100255z.
Pełny tekst źródłaZhang, Hong, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, Christophe Chipot i François Dehez. "Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA". Molecules 23, nr 2 (25.01.2018): 228. http://dx.doi.org/10.3390/molecules23020228.
Pełny tekst źródłaDoudou, Slimane, Neil A. Burton i Richard H. Henchman. "Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force". Journal of Chemical Theory and Computation 5, nr 4 (10.03.2009): 909–18. http://dx.doi.org/10.1021/ct8002354.
Pełny tekst źródłaJandova, Zuzana, Willem Jespers, Eddy Sotelo, Hugo Gutiérrez-de-Terán i Chris Oostenbrink. "Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists". International Journal of Molecular Sciences 20, nr 14 (16.07.2019): 3499. http://dx.doi.org/10.3390/ijms20143499.
Pełny tekst źródłaLanez, Touhami, i Meriem Henni. "Spectrophotometrical study of antioxidant standards interacting with 2,2-diphenyl-1-picrylhydrazyl radical". Chemistry & Chemical Technology 10, nr 3 (15.09.2016): 255–58. http://dx.doi.org/10.23939/chcht10.03.255.
Pełny tekst źródłaKaur, Jasmeet, Harsh Kumar i Pamita Awasthi. "An Investigation on Drug Binding Ability of Cationic Surfactant CTAB". ECS Transactions 107, nr 1 (24.04.2022): 5293–303. http://dx.doi.org/10.1149/10701.5293ecst.
Pełny tekst źródłaLa, Van N. T., i David D. L. Minh. "Bayesian Regression Quantifies Uncertainty of Binding Parameters from Isothermal Titration Calorimetry More Accurately Than Error Propagation". International Journal of Molecular Sciences 24, nr 20 (11.10.2023): 15074. http://dx.doi.org/10.3390/ijms242015074.
Pełny tekst źródłaudhe, Prashik B. D., i Hardik G. Bhatt. "Molecular docking studies of some novel 2 & 3-(4-aminobenzamido) benzoic acid derivatives as DHFR inhibitors for treatment of tuberculosis". International Journal of PharmTech Research 13, nr 3 (2020): 262–71. http://dx.doi.org/10.20902/ijptr.2019.130317.
Pełny tekst źródłaBertazzo, Martina, Dorothea Gobbo, Sergio Decherchi i Andrea Cavalli. "Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy". Journal of Chemical Theory and Computation 17, nr 8 (14.07.2021): 5287–300. http://dx.doi.org/10.1021/acs.jctc.1c00177.
Pełny tekst źródłaHamelberg, Donald, i J. Andrew McCammon. "Standard Free Energy of Releasing a Localized Water Molecule from the Binding Pockets of Proteins: Double-Decoupling Method". Journal of the American Chemical Society 126, nr 24 (czerwiec 2004): 7683–89. http://dx.doi.org/10.1021/ja0377908.
Pełny tekst źródłaHE, GANG, JUYING SHI, YANTAO CHEN, YI CHEN, QIANLING ZHANG, MINGLIANG WANG i JIANHONG LIU. "RANK-ORDERING THE BINDING AFFINITY FOR FKBP12 AND H1N1 NEURAMINIDASE INHIBITORS IN THE COMBINATION OF A PROTEIN MODEL WITH DENSITY FUNCTIONAL THEORY". Journal of Theoretical and Computational Chemistry 10, nr 04 (sierpień 2011): 541–65. http://dx.doi.org/10.1142/s0219633611006633.
Pełny tekst źródłaAL-Lame, Asmaa J. i., Wafaa F. Rodhan, Nafeesa J. Kadhim i Shahed K. Taher. "Synthesis, Spectral Study and Theoretical Treatment of 2-(2-(4-bromocyclohexa-1, 3-dienyl)-4-oxo-2H- benz [1, 3] oxazin-3(4H)-ylamino)-2-oxoethyl carbamimidothioate and Derivatives." Journal of Advanced Sciences and Engineering Technologies 5, nr 1 (6.01.2022): 1–7. http://dx.doi.org/10.32441/jaset.05.01.01.
Pełny tekst źródłaArowosegbe, Michael A., Oluwamuyiwa T. Amusan, Segun A. Adeola, Oluwatosin B. Adu, Israel A. Akinola, Bimpe F. Ogungbe, Olaposi I. Omotuyi i in. "Kaempferol as a Potential PAK4 Inhibitor in Triple Negative Breast Cancer: Extra Precision Glide Docking and Free Energy Calculation". Current Drug Discovery Technologies 17, nr 5 (23.12.2020): 682–95. http://dx.doi.org/10.2174/1570163816666190823135948.
Pełny tekst źródłaLiu, Xiao, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang i Zhaoxi Sun. "Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host–Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation". Molecules 28, nr 6 (19.03.2023): 2767. http://dx.doi.org/10.3390/molecules28062767.
Pełny tekst źródłaHu, Xiao, Irene Maffucci i Alessandro Contini. "Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations". Current Medicinal Chemistry 26, nr 42 (8.01.2020): 7598–622. http://dx.doi.org/10.2174/0929867325666180514110824.
Pełny tekst źródłaPatel, M. J., i R. J. Kassner. "Alkyl and aromatic isocyanide binding to haem complexes". Biochemical Journal 262, nr 3 (15.09.1989): 959–63. http://dx.doi.org/10.1042/bj2620959.
Pełny tekst źródłaArshad, Nasima, Naghmana Rashid, Sajida Absar, Muhammad Abbasi, Samreen Saleem i Bushra Mirza. "UV-absorption studies of interaction of karanjin and karanjachromene with ds. DNA: Evaluation of binding and antioxidant activity". Open Chemistry 11, nr 12 (1.12.2013): 2040–47. http://dx.doi.org/10.2478/s11532-013-0327-z.
Pełny tekst źródłaGandhimathi, R., i S. Anbuselvi. "In silico Molecular Docking, ADMET Property, Molecular Dynamic Simulation Evaluation of N,N′-bis(2-Hydroxybenzylidene)-1,2-diaminobenzene and its Metal Complexes against SARS-CoV-2". Asian Journal of Chemistry 34, nr 10 (2022): 2573–82. http://dx.doi.org/10.14233/ajchem.2022.23883.
Pełny tekst źródłaBoutarfaia, Amira, Lazhar Bechki, Touhami Lanez, Elhafnaoui Lanez i Mohamed Kadri. "Synthesis, Antioxidant Activity, and Determination of Binding Parameters of Meso-Tetra-4-Actophenyl-Porphyrin and its Palladium (II) Complex with Superoxide Anion Radicals". Current Bioactive Compounds 16, nr 7 (28.10.2020): 1063–71. http://dx.doi.org/10.2174/1573407215666191017105239.
Pełny tekst źródłaDouadi, Khaoula, i Ilhem Kaabi. "Superoxide Anion Radical Interaction With New Quinoline Compounds Measured By Cyclic Voltammetry". Journal of Physical & Chemical Research 1, nr 1 (1.06.2022): 32–39. http://dx.doi.org/10.58452/jpcr.v1i1.29.
Pełny tekst źródłaKhan, Huma, Varun Jaiswal, Saurabh Kulshreshtha i Azhar Khan. "Potential Angiotensin Converting Enzyme Inhibitors from Moringa oleifera". Recent Patents on Biotechnology 13, nr 3 (6.08.2019): 239–48. http://dx.doi.org/10.2174/1872208313666190211114229.
Pełny tekst źródłaJubie, S., R. Kalirajan i Pavankumar Yadav. "Design, Synthesis and Docking Studies of a Novel Ciprofloxacin Analogue as an Antimicrobial AGENT". E-Journal of Chemistry 9, nr 2 (2012): 980–87. http://dx.doi.org/10.1155/2012/340451.
Pełny tekst źródłaPoli, Giulio, Carlotta Granchi, Flavio Rizzolio i Tiziano Tuccinardi. "Application of MM-PBSA Methods in Virtual Screening". Molecules 25, nr 8 (23.04.2020): 1971. http://dx.doi.org/10.3390/molecules25081971.
Pełny tekst źródłaGaikwad, Nikita Maruti, Pravin Digambar Chaudhari, Karimunnisa Sameer Shaikh, Somdatta Yashwant Chaudhari, Rasha Mohammed Saleem, Mohammad Algahtani, Ahmed E. Altyar, Ghadeer M. Albadrani, Mohamed Kamel i Mohamed M. Abdel-Daim. "Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis". PLOS ONE 18, nr 8 (16.08.2023): e0287198. http://dx.doi.org/10.1371/journal.pone.0287198.
Pełny tekst źródłaWeigel, H., M. Quandt i N. Graham. "Quantum stabilization of cosmic strings". Modern Physics Letters A 30, nr 27 (13.08.2015): 1530022. http://dx.doi.org/10.1142/s0217732315300220.
Pełny tekst źródłaMorsy, Mohamed A., Snehal S. Patel, Anita Bakrania, Mahmoud Kandeel, Anroop B. Nair, Jigar N. Shah, Sabah H. Akrawi i Mahmoud El-Daly. "Ameliorative Effect of a Neoteric Regimen of Catechin plus Cetirizine on Ovalbumin-Induced Allergic Rhinitis in Rats". Life 12, nr 6 (31.05.2022): 820. http://dx.doi.org/10.3390/life12060820.
Pełny tekst źródłaVENTURINO, ANDRÉS, ROSA MARÍA BERGOC, ANA MARÍA PECHEN DE D'ANGELO i ENRIQUE ARTURO ROSENBAUM. "KINETIC MODELS ON ACETYLCHOLINESTERASE MODULATION BY SELF-SUBSTRATE AND POLYAMINES: ESTIMATION OF INTERACTION PARAMETERS AND RATE CONSTANTS FOR FREE AND ACETYLATED STATES OF THE ENZYME". Journal of Biological Systems 10, nr 02 (czerwiec 2002): 127–47. http://dx.doi.org/10.1142/s0218339002000470.
Pełny tekst źródłaDevi, Sushma, Ankita Sharma, Veeresh Karoshi, Sunil Kumar, Ajay Kumar i Jayant Sindhu. "Metal-Free Synthesis of 2-Aminothiazole Functionalized Imidazo[1,2-a]pyridines as Antibacterial Agents". INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 34, nr 01 (marzec 2024): 23. http://dx.doi.org/10.59467/ijhc.2024.34.23.
Pełny tekst źródłaOkoh, Olayinka Sunday, AbdulbasitHaliru Yakubu, Abayomi Emmanuel Adegboyega, Daniel Ejim Uti, Uket Nta Obeten, Samuel Ali Agada, Folusho Oluwaloni i in. "Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPARϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study". PLOS ONE 18, nr 5 (18.05.2023): e0284210. http://dx.doi.org/10.1371/journal.pone.0284210.
Pełny tekst źródłaManish Devgun, Sushil Prasad, SukhbirLal Khokra i Rakesh Narang. "Molecular docking studies of dihydropyridazin-3(2H)-one derivatives as Antifungal, antibacterial and anti-helmintic agents". World Journal of Advanced Research and Reviews 12, nr 1 (30.10.2021): 186–214. http://dx.doi.org/10.30574/wjarr.2021.12.1.0476.
Pełny tekst źródłaBlazhynska, Marharyta. "Standard binding free-energy calculation of glycophorin a dimer in non-isotropic media sheds light on the transmembrane alpha-helices association mechanism". Biophysical Journal 122, nr 3 (luty 2023): 198a. http://dx.doi.org/10.1016/j.bpj.2022.11.1205.
Pełny tekst źródłaForouzesh, Negin, i Nikita Mishra. "An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor". Molecules 26, nr 8 (20.04.2021): 2383. http://dx.doi.org/10.3390/molecules26082383.
Pełny tekst źródłaKatz, Dana, Dan Sindhikara, Michael DiMattia i Abba E. Leffler. "Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations". Toxins 13, nr 3 (7.03.2021): 193. http://dx.doi.org/10.3390/toxins13030193.
Pełny tekst źródłaMartiz, Reshma Mary, Shashank M. Patil, Deepika Thirumalapura Hombegowda, Abdullah M. Shbeer, Taha Alqadi, Mohammed Al-Ghorbani, Ramith Ramu i Ashwini Prasad. "Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from Ocimum tenuiflorum: A Combination of Pharmacokinetics and Molecular Modelling Approaches". Molecules 27, nr 19 (22.09.2022): 6222. http://dx.doi.org/10.3390/molecules27196222.
Pełny tekst źródłaSalamanova, M. Sh. "Mortars on binding alkaline activation". Herald of Dagestan State Technical University. Technical Sciences 48, nr 4 (12.02.2022): 178–86. http://dx.doi.org/10.21822/2073-6185-2021-48-4-178-186.
Pełny tekst źródłaPreciado, Lina, Jaime Pereañez, Ettayapuram Azhagiya Singam i Jeffrey Comer. "Interactions between Triterpenes and a P-I Type Snake Venom Metalloproteinase: Molecular Simulations and Experiments". Toxins 10, nr 10 (28.09.2018): 397. http://dx.doi.org/10.3390/toxins10100397.
Pełny tekst źródłaSuhandi, Cecep, Petrus Putra Bagaskhara, Muchtaridi Muchtaridi, Raden Indah Puspita Syafitri, Salma Hasni Amalia, Alifia Bintang Azzahra i Zahra Ganesya Citraloka. "In Silico Study of Compound Extract In Soursop Plant (Annona muricata) as Ace Inhibitor In Hypertension Disease". Indonesian Journal of Computational Biology (IJCB) 1, nr 1 (21.10.2022): 7. http://dx.doi.org/10.24198/ijcb.v1i1.40533.
Pełny tekst źródłaGolding, E. M., W. E. Teague i G. P. Dobson. "Adjustment of K' to varying pH and pMg for the creatine kinase, adenylate kinase and ATP hydrolysis equilibria permitting quantitative bioenergetic assessment." Journal of Experimental Biology 198, nr 8 (1.08.1995): 1775–82. http://dx.doi.org/10.1242/jeb.198.8.1775.
Pełny tekst źródłaGe, Xiaoxia, i Benoît Roux. "Calculation of the standard binding free energy of sparsomycin to the ribosomal peptidyl-transferase P-site using molecular dynamics simulations with restraining potentials". Journal of Molecular Recognition 23, nr 2 (marzec 2010): 128–41. http://dx.doi.org/10.1002/jmr.996.
Pełny tekst źródłaKumar, Sanjay, Leena H. Bajrai, Arwa A. Faizo, Aiah M. Khateb, Areej A. Alkhaldy, Rashmi Rana, Esam I. Azhar i Vivek Dhar Dwivedi. "Pharmacophore-Model-Based Drug Repurposing for the Identification of the Potential Inhibitors Targeting the Allosteric Site in Dengue Virus NS5 RNA-Dependent RNA Polymerase". Viruses 14, nr 8 (20.08.2022): 1827. http://dx.doi.org/10.3390/v14081827.
Pełny tekst źródłaHilal, Tarek, Vera Puetter, Christiane Otto, Karsten Parczyk i Benjamin Bader. "A Dual Estrogen Receptor TR-FRET Assay for Simultaneous Measurement of Steroid Site Binding and Coactivator Recruitment". Journal of Biomolecular Screening 15, nr 3 (11.02.2010): 268–78. http://dx.doi.org/10.1177/1087057109359196.
Pełny tekst źródłaJournal, Baghdad Science. "Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline". Baghdad Science Journal 13, nr 2 (5.06.2016): 320–30. http://dx.doi.org/10.21123/bsj.13.2.320-330.
Pełny tekst źródłaKakhar Umar, Abd, James H. Zothantluanga, Jittima Amie Luckanagul, Patanachai Limpikirati i Sriwidodo Sriwidodo. "Structure-based computational screening of 470 natural quercetin derivatives for identification of SARS-CoV-2 Mpro inhibitor". PeerJ 11 (14.03.2023): e14915. http://dx.doi.org/10.7717/peerj.14915.
Pełny tekst źródłaAhmad, Varish, Ibrahim Alotibi, Anwar A. Alghamdi, Aftab Ahmad, Qazi Mohammad Sajid Jamal i Supriya Srivastava. "Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer’s Disease". Molecules 29, nr 3 (31.01.2024): 674. http://dx.doi.org/10.3390/molecules29030674.
Pełny tekst źródłaArmstrong, David A., Arvi Rauk i Dake Yu. "Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes". Canadian Journal of Chemistry 71, nr 9 (1.09.1993): 1368–77. http://dx.doi.org/10.1139/v93-177.
Pełny tekst źródłaKalirajan, Rajagopal, Arumugasamy Pandiselvi, Byran Gowramma i Pandiyan Balachandran. "In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer". Current Drug Research Reviews 11, nr 2 (10.12.2019): 118–28. http://dx.doi.org/10.2174/2589977511666190912154817.
Pełny tekst źródłaAl-Fayez, Nourah, Hany Elsawy, Mohammed A. Mansour, Mohamad Akbar Ali i Ibrahim Elghamry. "Synthesis, Anticancer, Antioxidant, Anti-inflammatory, Antimicrobial Activities, Molecular Docking, and DFT Studies of Sultams Derived from Saccharin". Molecules 27, nr 20 (20.10.2022): 7104. http://dx.doi.org/10.3390/molecules27207104.
Pełny tekst źródłaK, Pavani, D. S. N. B. K. Prasanth, Murthy K. R. Shadakshara, Sheikh F. Ahmad, Ramanjaneyulu Seemaladinne, Mithun Rudrapal i Praveen Kumar Pasala. "Citronellal as a Promising Candidate for Alzheimer’s Disease Treatment: A Comprehensive Study on In Silico and In Vivo Anti-Acetylcholine Esterase Activity". Metabolites 13, nr 11 (4.11.2023): 1133. http://dx.doi.org/10.3390/metabo13111133.
Pełny tekst źródłaKhushal, Aneela, Umar Farooq, Sara Khan, Azhar Rasul, Tanveer A. Wani, Seema Zargar, Sohail Anjum Shahzad, Syed Majid Bukhari i Nazeer Ahmad Khan. "Bioactivity-Guided Synthesis: In Silico and In Vitro Studies of β-Glucosidase Inhibitors to Cope with Hepatic Cytotoxicity". Molecules 28, nr 18 (9.09.2023): 6548. http://dx.doi.org/10.3390/molecules28186548.
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