Alchemical FEP Calculations of Ligand Conformer Focusing in Explicit Solvent von Zeifman, Alexey A, Stroylov, Victor V, Novikov, Fedor N, Stroganov, Oleg V, Kulkov, Val, Chilov, Ghermes G

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Novel curcumin derivatives as P-glycoprotein inhibitors: Molecular modeling, synthesis and sensitization of multidrug resistant cells to doxorubicin von Sagnou, Marina, Novikov, Fedor N., Ivanova, Ekaterina S., Alexiou, Polyxeni, Stroylov, Victor S., Titov, Ilya Y., Tatarskiy, Victor V., Vagida, Murad S., Pelecanou, Maria, Shtil, Alexander A., Chilov, Ghermes G.

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Computational modeling and target synthesis of monomethoxy-substituted o-diphenylisoxazoles with unexpectedly high antimitotic microtubule destabilizing activity von Stroylov, Victor S., Svitanko, Igor V., Maksimenko, Anna S., Kislyi, Victor P., Semenova, Marina N., Semenov, Victor V.

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Structure-based inhibitors targeting the alpha-helical domain of the Spiroplasma melliferum histone-like HU protein von Agapova, Yuliya K., Altukhov, Dmitry A., Timofeev, Vladimir I., Stroylov, Victor S., Mityanov, Vitaly S., Korzhenevskiy, Dmitry A., Vlaskina, Anna V., Smirnova, Eugenia V., Bocharov, Eduard V., Rakitina, Tatiana V.

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Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors von Stroylov, Victor S., Svitanko, Igor V.

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An explicit account of solvation is essential for modeling Suzuki-Miyaura coupling in protic solvents von Zeifman, Alexey A, Novikov, Fedor N, Stroylov, Victor S, Stroganov, Oleg V, Svitanko, Igor V, Chilov, Ghermes G

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2,3-Dihydroxy-quinoxaline induces ATPase activity of Herpes Simplex Virus thymidine kinase von Zeifman, Alexey A., Novikov, Fedor N., Stroylov, Victor S., Stroganov, Oleg V., Chilov, Ghermes G., Skoblov, Alexander Y., Miroshnikov, Anatoly I., Skoblov, Yuri S.

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Modeling of novel CDK7 inhibitors activity by molecular dynamics and free energy perturbation methods von Rusina, Polina V., Titov, Ilya Yu, Panova, Maria V., Stroylov, Victor S., Abdyusheva, Yana R., Murlatova, Elizaveta Yu, Svitanko, Igor V., Novikov, Fedor N.

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An explicit account of solvation is essential for modeling Suzuki-Miyaura coupling in protic solventsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5dt0312... von Zeifman, Alexey A, Novikov, Fedor N, Stroylov, Victor S, Stroganov, Oleg V, Svitanko, Igor V, Chilov, Ghermes G

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Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol von Stroylov, Victor S., Katkov, Daniil V., Titov, Ilya Yu, Stroganov, Oleg V., Novikov, Fedor N., Chilov, Ghermes G., Svitanko, Igor V.

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Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies von Zeifman, Alexey A., Stroylov, Victor S., Novikov, Fedor N., Stroganov, Oleg V., Zakharenko, Alexandra L., Khodyreva, Svetlana N., Lavrik, Olga I., Chilov, Ghermes G.

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Novel PARP1 inhibitors potentiate doxorubicin antitumor activity in vitro von Rakitina, Tatiana V., Zeifman, Alexey A., Novikov, Fedor N., Stroganov, Oleg V., Stroylov, Victor S., Svitanko, Igor V., Frank-Kamenetskii, Anastasia, Chilov, Ghermes G.

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