Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study von Kumar, Nandan, Saha, Soumen, Sastry, G. Narahari

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Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other von Saha, Soumen, Sastry, G. Narahari

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Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches von Srivastava, Hemant Kumar, Sastry, G. Narahari

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Polypharmacology guided drug repositioning approach for SARS-CoV2 von Jamir, Esther, Sarma, Himakshi, Priyadarsinee, Lipsa, Kiewhuo, Kikrusenuo, Nagamani, Selvaraman, Sastry, G Narahari

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Artificial intelligence in virtual screening: Models versus experiments von Arul Murugan, N., Ruba Priya, Gnana, Narahari Sastry, G., Markidis, Stefano

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Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study von Kumar, Yenamareddy Bhargav, Pandey, Anwesh, Kumar, Nandan, Sastry, G. Narahari

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A perspective on the nature of cation-π interactions von Kumar, Nandan, Gaur, Anamika Singh, Sastry, G Narahari

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CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds von Lagunin, Alexey A, Dubovskaja, Varvara I, Rudik, Anastasia V, Pogodin, Pavel V, Druzhilovskiy, Dmitry S, Gloriozova, Tatyana A, Filimonov, Dmitry A, Sastry, Narahari G, Poroikov, Vladimir V

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Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Deh... von Sharma, Reetu, Sastry, G Narahari

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Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO2, H2O, NH3, CH4, H2), metal ions and onium... von Umadevi, Deivasigamani, Narahari Sastry, G

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Controlled Ni doping on a g-C3N4/CuWO4 photocatalyst for improved hydrogen evolution von Basyach, Purashri, Deb, Jyotirmoy, Saddam Sk, Pal, Ujjwal, Gogoi, Madhulekha, G Narahari Sastry, Saikia, Lakshi

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Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds von John, Lijo, Soujanya, Yarasi, Mahanta, Hridoy Jyoti, Narahari Sastry, G.

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Where to bind in buckybowls? The dilemma of a metal ion von VIJAY, Dolly, SAKURAI, Hidehiro, SUBRAMANIAN, V, NARAHARI SASTRY, G

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Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials von John, Lijo, Mahanta, Hridoy Jyoti, Soujanya, Y., Sastry, G. Narahari

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Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0 von Kumar, Y Bhargav, Kumar, Nandan, John, Lijo, Mahanta, Hridoy Jyoti, Vaikundamani, S, Nagamani, Selvaraman, Sastry, G Madhavi, Sastry, G Narahari

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The Preventive and Therapeutic Potential of the Flavonoids in Liver Cirrhosis: Current and Future Perspectives von Sahu, Rakesh, Goswami, Sourav, Narahari Sastry, G., Rawal, Ravindra K.

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Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study von Sharma, Bhaskar, Neela, Y. Indra, Narahari Sastry, G.

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Exploring the size dependence of cyclic and acyclic π-systems on cation-π binding von VIJAY, Dolly, NARAHARI SASTRY, G

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Machine learning based dynamic consensus model for predicting blood-brain barrier permeability von Mazumdar, Bitopan, Deva Sarma, Pankaj Kumar, Mahanta, Hridoy Jyoti, Sastry, G. Narahari

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Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study von Hussain, M. Althaf, Vijay, Dolly, Sastry, G. Narahari

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