Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments von Gutten, Ondrej, Jurečka, Petr, Aliakbar Tehrani, Zahra, Buděšínský, Miloš, Řezáč, Jan, Rulíšek, Lubomír

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Computational Screening of T-Muurolol for an Alternative Antibacterial Solution against Staphylococcus aureus Infections: An In Silico Approach for Phytochemical-Based Drug Discove... von Bhattacharya, Soham, Khanra, Pijush Kanti, Dutta, Adrish, Gupta, Neha, Aliakbar Tehrani, Zahra, Severová, Lucie, Šrédl, Karel, Dvořák, Marek, Fernández-Cusimamani, Eloy

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Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface von Kim, Hahn, Doan, Van Dung, Cho, Woo Jong, Valero, Rosendo, Aliakbar Tehrani, Zahra, Madridejos, Jenica Marie L., Kim, Kwang S.

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Functional molecules and materials by [pi]-Interaction based quantum theoretical design von Aliakbar Tehrani, Zahra, Kim, Kwang S

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Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein von Smola, Miroslav, Gutten, Ondrej, Dejmek, Milan, Kožíšek, Milan, Evangelidis, Thomas, Tehrani, Zahra Aliakbar, Novotná, Barbora, Nencka, Radim, Birkuš, Gabriel, Rulíšek, Lubomír, Boura, Evzen

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Interactions of Glutathione Tripeptide with Gold Cluster: Influence of Intramolecular Hydrogen Bond on Complexation Behavior von Aliakbar Tehrani, Zahra, Jamshidi, Zahra, Jebeli Javan, Marjan, Fattahi, Alireza

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Protein–Ligand Interactions in the STING Binding Site Probed by Rationally Designed Single-Point Mutations: Experiment and Theory von Vavřina, Zdeněk, Gutten, Ondrej, Smola, Miroslav, Zavřel, Martin, Aliakbar Tehrani, Zahra, Charvát, Vilém, Kožíšek, Milan, Boura, Evzen, Birkuš, Gabriel, Rulíšek, Lubomír

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Structure-mechanism-based engineering of chemical regulators targeting distinct pathological factors in Alzheimer’s disease von Beck, Michael W., Derrick, Jeffrey S., Kerr, Richard A., Oh, Shin Bi, Cho, Woo Jong, Lee, Shin Jung C., Ji, Yonghwan, Han, Jiyeon, Tehrani, Zahra Aliakbar, Suh, Nayoung, Kim, Sujeong, Larsen, Scott D., Kim, Kwang S., Lee, Joo-Yong, Ruotolo, Brandon T., Lim, Mi Hee

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Theoretical Investigation on Antioxidant Activity of Bromophenols from the Marine Red Alga Rhodomela confervoides: H‑Atom vs Electron Transfer Mechanism von Javan, Ashkan Jebelli, Javan, Marjan Jebeli, Tehrani, Zahra Aliakbar

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Halides with Fifteen Aliphatic C–H···Anion Interaction Sites von Shi, Genggongwo, Aliakbar Tehrani, Zahra, Kim, Dongwook, Cho, Woo Jong, Youn, Il-Seung, Lee, Han Myoung, Yousuf, Muhammad, Ahmed, Nisar, Shirinfar, Bahareh, Teator, Aaron J., Lastovickova, Dominika N., Rasheed, Lubna, Lah, Myoung Soo, Bielawski, Christopher W., Kim, Kwang S.

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Do coinage metal anions interact with substituted benzene derivatives? von Aliakbar Tehrani, Zahra, Jamshidi, Zahra, Farhangian, Hossein

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Watson–Crick versus imidazopyridopyrimidine base pairs: theoretical study on differences in stability and hydrogen bonding strength von Aliakbar Tehrani, Zahra, Jamshidi, Zahra

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Comparison of gas phase intrinsic properties of cytosine and thymine nucleobases with their O-alkyl adducts: different hydrogen bonding preferences for thymine versus O-alkyl thymi... von Aliakbar Tehrani, Zahra, Fattahi, Alireza

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Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein von Smola, Miroslav, Gutten, Ondrej, Dejmek, Milan, Kožíšek, Milan, Evangelidis, Thomas, Tehrani, Zahra Aliakbar, Novotná, Barbora, Nencka, Radim, Birkuš, Gabriel, Rulíšek, Lubomír, Boura, Evzen

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Conformational aspects of glutathione tripeptide: electron density topological & natural bond orbital analyses von Aliakbar Tehrani, Zahra, Fattahi, Alireza

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Thermochemical properties of some vinyl chloride-induced DNA lesions: detailed view from NBO & AIM analysis von Aliakbar Tehrani, Zahra, Torabifard, Hedieh, Fattahi, Alireza

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Computational investigation of thermochemical properties of non-natural C-nucloebases: different hydrogen-bonding preferences for non-natural Watson–Crick base pairs von Aliakbar Tehrani, Zahra, Shakourian-Fard, Mehdi, Fattahi, Alireza

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Structural behavior of sugar radicals formed by proton transfer reaction of deoxycytidine cation radical: detailed view from NBO analysis von Jebeli Javan, Marjan, Aliakbar Tehrani, Zahra, Fattahi, Alireza

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Conformational energies and equilibria of cyclic dinucleotides and in solution: computational chemistry NMR experiments von Gutten, Ondrej, Jure ka, Petr, Aliakbar Tehrani, Zahra, Bud šínský, Miloš, ezá, Jan, Rulíšek, Lubomír

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Functional molecules and materials by π-Interaction based quantum theoretical design von Aliakbar Tehrani, Zahra, Kim, Kwang S.

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