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Results for
""Cyclin-Dependent Kinase 2""[mesh_terms]

47 Results

Searching titles within these results

Mobility-based prediction of hydration structures of protein surfaces.

Norbert Jeszenői, István Horváth, Mónika Bálint, David van der Spoel, Csaba Hetényi

Bioinformatics (Oxford, England) 2015;31(12):1959-65

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Abstract

Cytotoxic flavone-C-glycosides from the leaves of Dypsis pembana (H.E.Moore) Beentje & J.Dransf., Arecaceae: in vitro and molecular docking studies.

Mohamed S Abdelrahim, Afaf M Abdel-Baky, Soad A L Bayoumi, Shaymaa M Mohamed, Wael M Abdel-Mageed, Enaam Y Backheet

BMC complementary medicine and therapies 2023;23(1):214

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Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations.

Cristiano R W Guimarães, Alan M Mathiowetz

Journal of chemical information and modeling 2010;50(4):547-59

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3,5,7-Substituted Pyrazolo[4,3-]Pyrimidine Inhibitors of Cyclin-Dependent Kinases and Cyclin K Degraders.

Radek Jorda, Libor Havlíček, Miroslav Peřina, Veronika Vojáčková, Tomáš Pospíšil, Stefan Djukic, Jana Škerlová, Jiří Grúz, Nicol Renešová, Pavel Klener, Pavlína Řezáčová, Miroslav Strnad, Vladimír Kryštof

Journal of medicinal chemistry 2022;65(13):8881-8896

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Free enthalpies of replacing water molecules in protein binding pockets.

Sereina Riniker, Luzi J Barandun, François Diederich, Oliver Krämer, Andreas Steffen, Wilfred F van Gunsteren

Journal of computer-aided molecular design 2013;26(12):1293-309

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Low-molecular-weight cyclin E deregulates DNA replication and damage repair to promote genomic instability in breast cancer.

Kelly K Hunt, Mi Li, Spiridon Tsavachidis, Fuchenchu Wang, Tuyen Bui, Tuyen Duong Thanh Nguyen, Linjie Luo, Asha S Multani, Melissa L Bondy, Khandan Keyomarsi

Oncogene 2022;41(50):5331-5346

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Targeting cyclin-dependent kinase 2 CDK2: Insights from molecular docking and dynamics simulation - A systematic computational approach to discover novel cancer therapeutics.

Jesu Arockiaraj, Bharath Kumar Chagaleti, Shantha Kumar B, Anjana G V, Rajakrishnan Rajagopal, Ahmed Alfarhan, Kathiravan Muthu Kumaradoss, S Karthick Raja Namasivayam

Computational biology and chemistry 2024;112():108134

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Conformational Equilibrium of CDK/Cyclin Complexes by Molecular Dynamics with Excited Normal Modes.

Nicolas Floquet, Mauricio G S Costa, Paulo R Batista, Pedro Renault, Paulo M Bisch, Florent Raussin, Jean Martinez, May C Morris, David Perahia

Biophysical journal 2016;109(6):1179-89

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Recent advances on structure-informed drug discovery of cyclin-dependent kinase-2 inhibitors.

José S Duca

Future medicinal chemistry 2011;1(8):1453-66

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MM-GB/SA rescoring of docking poses in structure-based lead optimization.

Cristiano R W Guimarães, Mario Cardozo

Journal of chemical information and modeling 2008;48(5):958-70

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Molecular simulation studies on the binding selectivity of 2-anilino-4-(thiazol-5-yl)-pyrimidines in complexes with CDK2 and CDK7.

Tahir Ali Chohan, Hai-Yan Qian, You-Lu Pan, Jian-Zhong Chen

Molecular bioSystems 2016;12(1):145-61

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Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.

Michaela Hylsová, Benoit Carbain, Jindřich Fanfrlík, Lenka Musilová, Susanta Haldar, Cemal Köprülüoğlu, Haresh Ajani, Pathik S Brahmkshatriya, Radek Jorda, Vladimír Kryštof, Pavel Hobza, Aude Echalier, Kamil Paruch, Martin Lepšík

European journal of medicinal chemistry 2017;126():1118-1128

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Computational identification of proteins for selectivity assays.

Sukjoon Yoon, Andrew Smellie, David Hartsough, Anton Filikov

Proteins 2006;59(3):434-43

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Combining in silico and in vitro approaches for understanding the mechanism of action of the galactomannan extracted from Cassia grandis seeds against colorectal cancer.

Pedro Henrique Sette-de-Souza, Moan Jéfter Fernandes Costa, Priscilla Barbosa Sales de Albuquerque, Letícia Francine Silva Ramos, Maria Isabel Jéssica da Silva Dantas, Filipe de Santana Othmar, João Marcos Galúcio, Kauê Santana da Costa, Natalie Emanuelle Ribeiro Rodrigues, Luiza Rayanna Amorim de Lima

International journal of biological macromolecules 2024;284(Pt 1):137909

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Synthesis, crystal structure, spectroscopic characterization, DFT calculations, Hirshfeld surface analysis, molecular docking, and molecular dynamics simulation investigations of novel pyrazolopyranopyrimidine derivatives.

Younesse Ait Elmachkouri, Ezaddine Irrou, Aravazhi Amalan Thiruvalluvar, El Hassane Anouar, Venkatramanan Varadharajan, Hassan Ouachtak, Joel T Mague, Nada Kheira Sebbar, El Mokhtar Essassi, Mohamed Labd Taha

Journal of biomolecular structure & dynamics 2024;42(22):12195-12213

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Results: 1 – 15 / 47

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Results for ""Cyclin-Dependent Kinase 2""[mesh_terms]

Mobility-based prediction of hydration structures of protein surfaces.

Cytotoxic flavone-C-glycosides from the leaves of Dypsis pembana (H.E.Moore) Beentje & J.Dransf., Arecaceae: in vitro and molecular docking studies.

Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations.

3,5,7-Substituted Pyrazolo[4,3-]Pyrimidine Inhibitors of Cyclin-Dependent Kinases and Cyclin K Degraders.

Free enthalpies of replacing water molecules in protein binding pockets.

Low-molecular-weight cyclin E deregulates DNA replication and damage repair to promote genomic instability in breast cancer.

Targeting cyclin-dependent kinase 2 CDK2: Insights from molecular docking and dynamics simulation - A systematic computational approach to discover novel cancer therapeutics.

Conformational Equilibrium of CDK/Cyclin Complexes by Molecular Dynamics with Excited Normal Modes.

Recent advances on structure-informed drug discovery of cyclin-dependent kinase-2 inhibitors.

MM-GB/SA rescoring of docking poses in structure-based lead optimization.

Molecular simulation studies on the binding selectivity of 2-anilino-4-(thiazol-5-yl)-pyrimidines in complexes with CDK2 and CDK7.

Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.

Computational identification of proteins for selectivity assays.

Combining in silico and in vitro approaches for understanding the mechanism of action of the galactomannan extracted from Cassia grandis seeds against colorectal cancer.

Synthesis, crystal structure, spectroscopic characterization, DFT calculations, Hirshfeld surface analysis, molecular docking, and molecular dynamics simulation investigations of novel pyrazolopyranopyrimidine derivatives.

Results for
""Cyclin-Dependent Kinase 2""[mesh_terms]