Use of the Complementarity Principle in Docking Procedures: A New Approach for Evaluating the Correctness of Binding Poses

di Rimac, Hrvoje, Grishina, Maria, Potemkin, Vladimir
Pubblicato in J Chem Inf Model (2021)

Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes

di Palko, Nadezhda, Grishina, Maria, Potemkin, Vladimir
Pubblicato in Molecules (2021)

Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database

di Novak, Jurica, Rimac, Hrvoje, Kandagalla, Shivananda, Grishina, Maria A, Potemkin, Vladimir A
Pubblicato in Future Med Chem (2021)

Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking

di Novak, Jurica, Rimac, Hrvoje, Kandagalla, Shivananda, Pathak, Prateek, Naumovich, Vladislav, Grishina, Maria, Potemkin, Vladimir
Pubblicato in J Biomol Struct Dyn (2021)

Experimental and Computational Studies of Microwave-Assisted, Facile Ring Opening of Epoxide with Less Reactive Aromatic Amines in Nitromethane

di Kumar, Sumit, Upadhyay, Charu, Bansal, Meenakshi, Grishina, Maria, Chhikara, Bhupender S., Potemkin, Vladimir, Rathi, Brijesh, Poonam
Pubblicato in ACS Omega (2020)

Crystal structure of 1,1′-{(1E,1′E)-[4,4′-(9H-fluorene-9,9-di­yl)bis­(4,1-phenyl­ene)]bis­(aza­nylyl­idene)bis(methanylyl­idene)}bis­(naphthalen-2-ol) di­chloro­benzene monosolvate...

di Wodajo, Ayalew, Tskhovrebov, Alexander G., Le, Tuan Anh, Kubasov, Alexey S., Grishina, Maria M., Krutius, Oleg N., Khrustalev, Victor N.
Pubblicato in Acta Crystallogr E Crystallogr Commun (2020)

Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile

di Naghiyev, Farid N., Grishina, Maria M., Khrustalev, Victor N., Khalilov, Ali N., Akkurt, Mehmet, Akobirshoeva, Anzurat A., Mamedov, İbrahim G.
Pubblicato in Acta Crystallogr E Crystallogr Commun (2021)

Bromination of bis­(pyridin-2-yl) diselenide in methyl­ene chloride: the reaction mechanism and crystal structures of 1H-pyridine-2-selenenyl dibromide and its cyclo­adduct with cy...

di Matsulevich, Zhanna V., Lukiyanova, Julia M., Naumov, Vladimir I., Borisova, Galina N., Osmanov, Vladimir K., Borisov, Alexander V., Grishina, Maria M., Khrustalev, Victor N.
Pubblicato in Acta Crystallogr E Crystallogr Commun (2019)

The synthesis and crystal structure of 2-(chloro­selan­yl)pyridine 1-oxide: the first monomeric organoselenenyl chloride stabilized by an intra­molecular secondary Se⋯O inter­actio...

di Askerov, Rizvan K., Matsulevich, Zhanna V., Borisova, Galina N., Zalepkina, Svetlana A., Smirnov, Vasiliy F., Grishina, Maria M., Dorovatovskii, Pavel V., Borisov, Alexander V., Khrustalev, Victor N.
Pubblicato in Acta Crystallogr E Crystallogr Commun (2016)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

di Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.
Pubblicazione 2011