Articoli di riviste sul tema "Standard Binding Free Energy"
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Kötter, Alex, Henning D. Mootz e Andreas Heuer. "Standard Binding Free Energy of a SIM–SUMO Complex". Journal of Chemical Theory and Computation 15, n. 11 (17 settembre 2019): 6403–10. http://dx.doi.org/10.1021/acs.jctc.9b00428.
General, Ignacio J. "A Note on the Standard State’s Binding Free Energy". Journal of Chemical Theory and Computation 6, n. 8 (15 luglio 2010): 2520–24. http://dx.doi.org/10.1021/ct100255z.
Zhang, Hong, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, Christophe Chipot e François Dehez. "Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA". Molecules 23, n. 2 (25 gennaio 2018): 228. http://dx.doi.org/10.3390/molecules23020228.
Doudou, Slimane, Neil A. Burton e Richard H. Henchman. "Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force". Journal of Chemical Theory and Computation 5, n. 4 (10 marzo 2009): 909–18. http://dx.doi.org/10.1021/ct8002354.
Jandova, Zuzana, Willem Jespers, Eddy Sotelo, Hugo Gutiérrez-de-Terán e Chris Oostenbrink. "Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists". International Journal of Molecular Sciences 20, n. 14 (16 luglio 2019): 3499. http://dx.doi.org/10.3390/ijms20143499.
Lanez, Touhami, e Meriem Henni. "Spectrophotometrical study of antioxidant standards interacting with 2,2-diphenyl-1-picrylhydrazyl radical". Chemistry & Chemical Technology 10, n. 3 (15 settembre 2016): 255–58. http://dx.doi.org/10.23939/chcht10.03.255.
Kaur, Jasmeet, Harsh Kumar e Pamita Awasthi. "An Investigation on Drug Binding Ability of Cationic Surfactant CTAB". ECS Transactions 107, n. 1 (24 aprile 2022): 5293–303. http://dx.doi.org/10.1149/10701.5293ecst.
La, Van N. T., e 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, n. 20 (11 ottobre 2023): 15074. http://dx.doi.org/10.3390/ijms242015074.
udhe, Prashik B. D., e 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, n. 3 (2020): 262–71. http://dx.doi.org/10.20902/ijptr.2019.130317.
Bertazzo, Martina, Dorothea Gobbo, Sergio Decherchi e 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, n. 8 (14 luglio 2021): 5287–300. http://dx.doi.org/10.1021/acs.jctc.1c00177.
Hamelberg, Donald, e 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, n. 24 (giugno 2004): 7683–89. http://dx.doi.org/10.1021/ja0377908.
HE, GANG, JUYING SHI, YANTAO CHEN, YI CHEN, QIANLING ZHANG, MINGLIANG WANG e 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, n. 04 (agosto 2011): 541–65. http://dx.doi.org/10.1142/s0219633611006633.
AL-Lame, Asmaa J. i., Wafaa F. Rodhan, Nafeesa J. Kadhim e 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, n. 1 (6 gennaio 2022): 1–7. http://dx.doi.org/10.32441/jaset.05.01.01.
Arowosegbe, Michael A., Oluwamuyiwa T. Amusan, Segun A. Adeola, Oluwatosin B. Adu, Israel A. Akinola, Bimpe F. Ogungbe, Olaposi I. Omotuyi et al. "Kaempferol as a Potential PAK4 Inhibitor in Triple Negative Breast Cancer: Extra Precision Glide Docking and Free Energy Calculation". Current Drug Discovery Technologies 17, n. 5 (23 dicembre 2020): 682–95. http://dx.doi.org/10.2174/1570163816666190823135948.
Liu, Xiao, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang e 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, n. 6 (19 marzo 2023): 2767. http://dx.doi.org/10.3390/molecules28062767.
Hu, Xiao, Irene Maffucci e Alessandro Contini. "Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations". Current Medicinal Chemistry 26, n. 42 (8 gennaio 2020): 7598–622. http://dx.doi.org/10.2174/0929867325666180514110824.
Patel, M. J., e R. J. Kassner. "Alkyl and aromatic isocyanide binding to haem complexes". Biochemical Journal 262, n. 3 (15 settembre 1989): 959–63. http://dx.doi.org/10.1042/bj2620959.
Arshad, Nasima, Naghmana Rashid, Sajida Absar, Muhammad Abbasi, Samreen Saleem e Bushra Mirza. "UV-absorption studies of interaction of karanjin and karanjachromene with ds. DNA: Evaluation of binding and antioxidant activity". Open Chemistry 11, n. 12 (1 dicembre 2013): 2040–47. http://dx.doi.org/10.2478/s11532-013-0327-z.
Gandhimathi, R., e 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, n. 10 (2022): 2573–82. http://dx.doi.org/10.14233/ajchem.2022.23883.
Boutarfaia, Amira, Lazhar Bechki, Touhami Lanez, Elhafnaoui Lanez e 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, n. 7 (28 ottobre 2020): 1063–71. http://dx.doi.org/10.2174/1573407215666191017105239.
Douadi, Khaoula, e Ilhem Kaabi. "Superoxide Anion Radical Interaction With New Quinoline Compounds Measured By Cyclic Voltammetry". Journal of Physical & Chemical Research 1, n. 1 (1 giugno 2022): 32–39. http://dx.doi.org/10.58452/jpcr.v1i1.29.
Khan, Huma, Varun Jaiswal, Saurabh Kulshreshtha e Azhar Khan. "Potential Angiotensin Converting Enzyme Inhibitors from Moringa oleifera". Recent Patents on Biotechnology 13, n. 3 (6 agosto 2019): 239–48. http://dx.doi.org/10.2174/1872208313666190211114229.
Jubie, S., R. Kalirajan e Pavankumar Yadav. "Design, Synthesis and Docking Studies of a Novel Ciprofloxacin Analogue as an Antimicrobial AGENT". E-Journal of Chemistry 9, n. 2 (2012): 980–87. http://dx.doi.org/10.1155/2012/340451.
Poli, Giulio, Carlotta Granchi, Flavio Rizzolio e Tiziano Tuccinardi. "Application of MM-PBSA Methods in Virtual Screening". Molecules 25, n. 8 (23 aprile 2020): 1971. http://dx.doi.org/10.3390/molecules25081971.
Gaikwad, Nikita Maruti, Pravin Digambar Chaudhari, Karimunnisa Sameer Shaikh, Somdatta Yashwant Chaudhari, Rasha Mohammed Saleem, Mohammad Algahtani, Ahmed E. Altyar, Ghadeer M. Albadrani, Mohamed Kamel e Mohamed M. Abdel-Daim. "Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis". PLOS ONE 18, n. 8 (16 agosto 2023): e0287198. http://dx.doi.org/10.1371/journal.pone.0287198.
Weigel, H., M. Quandt e N. Graham. "Quantum stabilization of cosmic strings". Modern Physics Letters A 30, n. 27 (13 agosto 2015): 1530022. http://dx.doi.org/10.1142/s0217732315300220.
Morsy, Mohamed A., Snehal S. Patel, Anita Bakrania, Mahmoud Kandeel, Anroop B. Nair, Jigar N. Shah, Sabah H. Akrawi e Mahmoud El-Daly. "Ameliorative Effect of a Neoteric Regimen of Catechin plus Cetirizine on Ovalbumin-Induced Allergic Rhinitis in Rats". Life 12, n. 6 (31 maggio 2022): 820. http://dx.doi.org/10.3390/life12060820.
VENTURINO, ANDRÉS, ROSA MARÍA BERGOC, ANA MARÍA PECHEN DE D'ANGELO e 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, n. 02 (giugno 2002): 127–47. http://dx.doi.org/10.1142/s0218339002000470.
Devi, Sushma, Ankita Sharma, Veeresh Karoshi, Sunil Kumar, Ajay Kumar e Jayant Sindhu. "Metal-Free Synthesis of 2-Aminothiazole Functionalized Imidazo[1,2-a]pyridines as Antibacterial Agents". INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 34, n. 01 (marzo 2024): 23. http://dx.doi.org/10.59467/ijhc.2024.34.23.
Okoh, Olayinka Sunday, AbdulbasitHaliru Yakubu, Abayomi Emmanuel Adegboyega, Daniel Ejim Uti, Uket Nta Obeten, Samuel Ali Agada, Folusho Oluwaloni et al. "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, n. 5 (18 maggio 2023): e0284210. http://dx.doi.org/10.1371/journal.pone.0284210.
Manish Devgun, Sushil Prasad, SukhbirLal Khokra e 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, n. 1 (30 ottobre 2021): 186–214. http://dx.doi.org/10.30574/wjarr.2021.12.1.0476.
Blazhynska, 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, n. 3 (febbraio 2023): 198a. http://dx.doi.org/10.1016/j.bpj.2022.11.1205.
Forouzesh, Negin, e 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, n. 8 (20 aprile 2021): 2383. http://dx.doi.org/10.3390/molecules26082383.
Katz, Dana, Dan Sindhikara, Michael DiMattia e 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, n. 3 (7 marzo 2021): 193. http://dx.doi.org/10.3390/toxins13030193.
Martiz, Reshma Mary, Shashank M. Patil, Deepika Thirumalapura Hombegowda, Abdullah M. Shbeer, Taha Alqadi, Mohammed Al-Ghorbani, Ramith Ramu e 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, n. 19 (22 settembre 2022): 6222. http://dx.doi.org/10.3390/molecules27196222.
Salamanova, M. Sh. "Mortars on binding alkaline activation". Herald of Dagestan State Technical University. Technical Sciences 48, n. 4 (12 febbraio 2022): 178–86. http://dx.doi.org/10.21822/2073-6185-2021-48-4-178-186.
Preciado, Lina, Jaime Pereañez, Ettayapuram Azhagiya Singam e Jeffrey Comer. "Interactions between Triterpenes and a P-I Type Snake Venom Metalloproteinase: Molecular Simulations and Experiments". Toxins 10, n. 10 (28 settembre 2018): 397. http://dx.doi.org/10.3390/toxins10100397.
Suhandi, Cecep, Petrus Putra Bagaskhara, Muchtaridi Muchtaridi, Raden Indah Puspita Syafitri, Salma Hasni Amalia, Alifia Bintang Azzahra e 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, n. 1 (21 ottobre 2022): 7. http://dx.doi.org/10.24198/ijcb.v1i1.40533.
Golding, E. M., W. E. Teague e 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, n. 8 (1 agosto 1995): 1775–82. http://dx.doi.org/10.1242/jeb.198.8.1775.
Ge, Xiaoxia, e 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, n. 2 (marzo 2010): 128–41. http://dx.doi.org/10.1002/jmr.996.
Kumar, Sanjay, Leena H. Bajrai, Arwa A. Faizo, Aiah M. Khateb, Areej A. Alkhaldy, Rashmi Rana, Esam I. Azhar e 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, n. 8 (20 agosto 2022): 1827. http://dx.doi.org/10.3390/v14081827.
Hilal, Tarek, Vera Puetter, Christiane Otto, Karsten Parczyk e Benjamin Bader. "A Dual Estrogen Receptor TR-FRET Assay for Simultaneous Measurement of Steroid Site Binding and Coactivator Recruitment". Journal of Biomolecular Screening 15, n. 3 (11 febbraio 2010): 268–78. http://dx.doi.org/10.1177/1087057109359196.
Journal, Baghdad Science. "Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline". Baghdad Science Journal 13, n. 2 (5 giugno 2016): 320–30. http://dx.doi.org/10.21123/bsj.13.2.320-330.
Kakhar Umar, Abd, James H. Zothantluanga, Jittima Amie Luckanagul, Patanachai Limpikirati e Sriwidodo Sriwidodo. "Structure-based computational screening of 470 natural quercetin derivatives for identification of SARS-CoV-2 Mpro inhibitor". PeerJ 11 (14 marzo 2023): e14915. http://dx.doi.org/10.7717/peerj.14915.
Ahmad, Varish, Ibrahim Alotibi, Anwar A. Alghamdi, Aftab Ahmad, Qazi Mohammad Sajid Jamal e Supriya Srivastava. "Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer’s Disease". Molecules 29, n. 3 (31 gennaio 2024): 674. http://dx.doi.org/10.3390/molecules29030674.
Armstrong, David A., Arvi Rauk e Dake Yu. "Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes". Canadian Journal of Chemistry 71, n. 9 (1 settembre 1993): 1368–77. http://dx.doi.org/10.1139/v93-177.
Kalirajan, Rajagopal, Arumugasamy Pandiselvi, Byran Gowramma e 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, n. 2 (10 dicembre 2019): 118–28. http://dx.doi.org/10.2174/2589977511666190912154817.
Al-Fayez, Nourah, Hany Elsawy, Mohammed A. Mansour, Mohamad Akbar Ali e Ibrahim Elghamry. "Synthesis, Anticancer, Antioxidant, Anti-inflammatory, Antimicrobial Activities, Molecular Docking, and DFT Studies of Sultams Derived from Saccharin". Molecules 27, n. 20 (20 ottobre 2022): 7104. http://dx.doi.org/10.3390/molecules27207104.
K, Pavani, D. S. N. B. K. Prasanth, Murthy K. R. Shadakshara, Sheikh F. Ahmad, Ramanjaneyulu Seemaladinne, Mithun Rudrapal e 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, n. 11 (4 novembre 2023): 1133. http://dx.doi.org/10.3390/metabo13111133.
Khushal, Aneela, Umar Farooq, Sara Khan, Azhar Rasul, Tanveer A. Wani, Seema Zargar, Sohail Anjum Shahzad, Syed Majid Bukhari e Nazeer Ahmad Khan. "Bioactivity-Guided Synthesis: In Silico and In Vitro Studies of β-Glucosidase Inhibitors to Cope with Hepatic Cytotoxicity". Molecules 28, n. 18 (9 settembre 2023): 6548. http://dx.doi.org/10.3390/molecules28186548.