Статті в журналах з теми "Standard Binding Free Energy"
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Kötter, Alex, Henning D. Mootz, and Andreas Heuer. "Standard Binding Free Energy of a SIM–SUMO Complex." Journal of Chemical Theory and Computation 15, no. 11 (September 17, 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, no. 8 (July 15, 2010): 2520–24. http://dx.doi.org/10.1021/ct100255z.
Zhang, Hong, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, Christophe Chipot, and François Dehez. "Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA." Molecules 23, no. 2 (January 25, 2018): 228. http://dx.doi.org/10.3390/molecules23020228.
Doudou, Slimane, Neil A. Burton, and Richard H. Henchman. "Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force." Journal of Chemical Theory and Computation 5, no. 4 (March 10, 2009): 909–18. http://dx.doi.org/10.1021/ct8002354.
Jandova, Zuzana, Willem Jespers, Eddy Sotelo, Hugo Gutiérrez-de-Terán, and Chris Oostenbrink. "Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists." International Journal of Molecular Sciences 20, no. 14 (July 16, 2019): 3499. http://dx.doi.org/10.3390/ijms20143499.
Lanez, Touhami, and Meriem Henni. "Spectrophotometrical study of antioxidant standards interacting with 2,2-diphenyl-1-picrylhydrazyl radical." Chemistry & Chemical Technology 10, no. 3 (September 15, 2016): 255–58. http://dx.doi.org/10.23939/chcht10.03.255.
Kaur, Jasmeet, Harsh Kumar, and Pamita Awasthi. "An Investigation on Drug Binding Ability of Cationic Surfactant CTAB." ECS Transactions 107, no. 1 (April 24, 2022): 5293–303. http://dx.doi.org/10.1149/10701.5293ecst.
La, Van N. T., and 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, no. 20 (October 11, 2023): 15074. http://dx.doi.org/10.3390/ijms242015074.
udhe, Prashik B. D., and 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, no. 3 (2020): 262–71. http://dx.doi.org/10.20902/ijptr.2019.130317.
Bertazzo, Martina, Dorothea Gobbo, Sergio Decherchi, and 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, no. 8 (July 14, 2021): 5287–300. http://dx.doi.org/10.1021/acs.jctc.1c00177.
Hamelberg, Donald, and 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, no. 24 (June 2004): 7683–89. http://dx.doi.org/10.1021/ja0377908.
HE, GANG, JUYING SHI, YANTAO CHEN, YI CHEN, QIANLING ZHANG, MINGLIANG WANG, and 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, no. 04 (August 2011): 541–65. http://dx.doi.org/10.1142/s0219633611006633.
AL-Lame, Asmaa J. i., Wafaa F. Rodhan, Nafeesa J. Kadhim, and 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, no. 1 (January 6, 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, no. 5 (December 23, 2020): 682–95. http://dx.doi.org/10.2174/1570163816666190823135948.
Liu, Xiao, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, and 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, no. 6 (March 19, 2023): 2767. http://dx.doi.org/10.3390/molecules28062767.
Hu, Xiao, Irene Maffucci, and Alessandro Contini. "Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations." Current Medicinal Chemistry 26, no. 42 (January 8, 2020): 7598–622. http://dx.doi.org/10.2174/0929867325666180514110824.
Patel, M. J., and R. J. Kassner. "Alkyl and aromatic isocyanide binding to haem complexes." Biochemical Journal 262, no. 3 (September 15, 1989): 959–63. http://dx.doi.org/10.1042/bj2620959.
Arshad, Nasima, Naghmana Rashid, Sajida Absar, Muhammad Abbasi, Samreen Saleem, and Bushra Mirza. "UV-absorption studies of interaction of karanjin and karanjachromene with ds. DNA: Evaluation of binding and antioxidant activity." Open Chemistry 11, no. 12 (December 1, 2013): 2040–47. http://dx.doi.org/10.2478/s11532-013-0327-z.
Gandhimathi, R., and 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, no. 10 (2022): 2573–82. http://dx.doi.org/10.14233/ajchem.2022.23883.
Boutarfaia, Amira, Lazhar Bechki, Touhami Lanez, Elhafnaoui Lanez, and 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, no. 7 (October 28, 2020): 1063–71. http://dx.doi.org/10.2174/1573407215666191017105239.
Douadi, Khaoula, and Ilhem Kaabi. "Superoxide Anion Radical Interaction With New Quinoline Compounds Measured By Cyclic Voltammetry." Journal of Physical & Chemical Research 1, no. 1 (June 1, 2022): 32–39. http://dx.doi.org/10.58452/jpcr.v1i1.29.
Khan, Huma, Varun Jaiswal, Saurabh Kulshreshtha, and Azhar Khan. "Potential Angiotensin Converting Enzyme Inhibitors from Moringa oleifera." Recent Patents on Biotechnology 13, no. 3 (August 6, 2019): 239–48. http://dx.doi.org/10.2174/1872208313666190211114229.
Jubie, S., R. Kalirajan, and Pavankumar Yadav. "Design, Synthesis and Docking Studies of a Novel Ciprofloxacin Analogue as an Antimicrobial AGENT." E-Journal of Chemistry 9, no. 2 (2012): 980–87. http://dx.doi.org/10.1155/2012/340451.
Poli, Giulio, Carlotta Granchi, Flavio Rizzolio, and Tiziano Tuccinardi. "Application of MM-PBSA Methods in Virtual Screening." Molecules 25, no. 8 (April 23, 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, and Mohamed M. Abdel-Daim. "Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis." PLOS ONE 18, no. 8 (August 16, 2023): e0287198. http://dx.doi.org/10.1371/journal.pone.0287198.
Weigel, H., M. Quandt, and N. Graham. "Quantum stabilization of cosmic strings." Modern Physics Letters A 30, no. 27 (August 13, 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, and Mahmoud El-Daly. "Ameliorative Effect of a Neoteric Regimen of Catechin plus Cetirizine on Ovalbumin-Induced Allergic Rhinitis in Rats." Life 12, no. 6 (May 31, 2022): 820. http://dx.doi.org/10.3390/life12060820.
VENTURINO, ANDRÉS, ROSA MARÍA BERGOC, ANA MARÍA PECHEN DE D'ANGELO, and 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, no. 02 (June 2002): 127–47. http://dx.doi.org/10.1142/s0218339002000470.
Devi, Sushma, Ankita Sharma, Veeresh Karoshi, Sunil Kumar, Ajay Kumar, and Jayant Sindhu. "Metal-Free Synthesis of 2-Aminothiazole Functionalized Imidazo[1,2-a]pyridines as Antibacterial Agents." INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 34, no. 01 (March 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 та ін. "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, № 5 (18 травня 2023): e0284210. http://dx.doi.org/10.1371/journal.pone.0284210.
Manish Devgun, Sushil Prasad, SukhbirLal Khokra, and 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, no. 1 (October 30, 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, no. 3 (February 2023): 198a. http://dx.doi.org/10.1016/j.bpj.2022.11.1205.
Forouzesh, Negin, and 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, no. 8 (April 20, 2021): 2383. http://dx.doi.org/10.3390/molecules26082383.
Katz, Dana, Dan Sindhikara, Michael DiMattia, and 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, no. 3 (March 7, 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, and 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, no. 19 (September 22, 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, no. 4 (February 12, 2022): 178–86. http://dx.doi.org/10.21822/2073-6185-2021-48-4-178-186.
Preciado, Lina, Jaime Pereañez, Ettayapuram Azhagiya Singam, and Jeffrey Comer. "Interactions between Triterpenes and a P-I Type Snake Venom Metalloproteinase: Molecular Simulations and Experiments." Toxins 10, no. 10 (September 28, 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, and 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, no. 1 (October 21, 2022): 7. http://dx.doi.org/10.24198/ijcb.v1i1.40533.
Golding, E. M., W. E. Teague, and 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, no. 8 (August 1, 1995): 1775–82. http://dx.doi.org/10.1242/jeb.198.8.1775.
Ge, Xiaoxia, and 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, no. 2 (March 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, and 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, no. 8 (August 20, 2022): 1827. http://dx.doi.org/10.3390/v14081827.
Hilal, Tarek, Vera Puetter, Christiane Otto, Karsten Parczyk, and Benjamin Bader. "A Dual Estrogen Receptor TR-FRET Assay for Simultaneous Measurement of Steroid Site Binding and Coactivator Recruitment." Journal of Biomolecular Screening 15, no. 3 (February 11, 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, no. 2 (June 5, 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, and Sriwidodo Sriwidodo. "Structure-based computational screening of 470 natural quercetin derivatives for identification of SARS-CoV-2 Mpro inhibitor." PeerJ 11 (March 14, 2023): e14915. http://dx.doi.org/10.7717/peerj.14915.
Ahmad, Varish, Ibrahim Alotibi, Anwar A. Alghamdi, Aftab Ahmad, Qazi Mohammad Sajid Jamal, and Supriya Srivastava. "Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer’s Disease." Molecules 29, no. 3 (January 31, 2024): 674. http://dx.doi.org/10.3390/molecules29030674.
Armstrong, David A., Arvi Rauk, and Dake Yu. "Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes." Canadian Journal of Chemistry 71, no. 9 (September 1, 1993): 1368–77. http://dx.doi.org/10.1139/v93-177.
Kalirajan, Rajagopal, Arumugasamy Pandiselvi, Byran Gowramma, and 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, no. 2 (December 10, 2019): 118–28. http://dx.doi.org/10.2174/2589977511666190912154817.
Al-Fayez, Nourah, Hany Elsawy, Mohammed A. Mansour, Mohamad Akbar Ali, and Ibrahim Elghamry. "Synthesis, Anticancer, Antioxidant, Anti-inflammatory, Antimicrobial Activities, Molecular Docking, and DFT Studies of Sultams Derived from Saccharin." Molecules 27, no. 20 (October 20, 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, and 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, no. 11 (November 4, 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 та Nazeer Ahmad Khan. "Bioactivity-Guided Synthesis: In Silico and In Vitro Studies of β-Glucosidase Inhibitors to Cope with Hepatic Cytotoxicity". Molecules 28, № 18 (9 вересня 2023): 6548. http://dx.doi.org/10.3390/molecules28186548.