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Items: 1 to 20 of 101


Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain.

Sultan MM, Denny RA, Unwalla R, Lovering F, Pande VS.

Sci Rep. 2017 Nov 15;7(1):15604. doi: 10.1038/s41598-017-10697-0.


Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.

Meng Y, Gao C, Clawson DK, Atwell S, Russell M, Vieth M, Roux B.

J Chem Theory Comput. 2018 May 8;14(5):2721-2732. doi: 10.1021/acs.jctc.7b01170. Epub 2018 Apr 3.


Tyrosine Kinase Activation and Conformational Flexibility: Lessons from Src-Family Tyrosine Kinases.

Meng Y, Pond MP, Roux B.

Acc Chem Res. 2017 May 16;50(5):1193-1201. doi: 10.1021/acs.accounts.7b00012. Epub 2017 Apr 20.


Markov state models provide insights into dynamic modulation of protein function.

Shukla D, Hernández CX, Weber JK, Pande VS.

Acc Chem Res. 2015 Feb 17;48(2):414-22. doi: 10.1021/ar5002999. Epub 2015 Jan 3. Review.


Application of Markov State Models to simulate long timescale dynamics of biological macromolecules.

Da LT, Sheong FK, Silva DA, Huang X.

Adv Exp Med Biol. 2014;805:29-66. doi: 10.1007/978-3-319-02970-2_2.


Conformational Sub-states and Populations in Enzyme Catalysis.

Agarwal PK, Doucet N, Chennubhotla C, Ramanathan A, Narayanan C.

Methods Enzymol. 2016;578:273-97. doi: 10.1016/bs.mie.2016.05.023. Epub 2016 Jul 9. Review.


Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors.

Balasubramanian PK, Balupuri A, Kang HY, Cho SJ.

BMC Syst Biol. 2017 Mar 14;11(Suppl 2):6. doi: 10.1186/s12918-017-0385-5.


Bruton's tyrosine kinase activity is negatively regulated by Sab, the Btk-SH3 domain-binding protein.

Yamadori T, Baba Y, Matsushita M, Hashimoto S, Kurosaki M, Kurosaki T, Kishimoto T, Tsukada S.

Proc Natl Acad Sci U S A. 1999 May 25;96(11):6341-6.


Development of BTK inhibitors for the treatment of B-cell malignancies.

Kim HO.

Arch Pharm Res. 2019 Feb;42(2):171-181. doi: 10.1007/s12272-019-01124-1. Epub 2019 Jan 31. Review.


Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach.

Balasubramanian PK, Balupuri A, Cho SJ.

Arch Pharm Res. 2016 Mar;39(3):328-39. doi: 10.1007/s12272-015-0698-0. Epub 2015 Dec 23.


Constructing Kinetic Network Models to Elucidate Mechanisms of Functional Conformational Changes of Enzymes and Their Recognition with Ligands.

Zhang L, Jiang H, Sheong FK, Pardo-Avila F, Cheung PP, Huang X.

Methods Enzymol. 2016;578:343-71. doi: 10.1016/bs.mie.2016.05.026. Epub 2016 Jun 24. Review.


Activation pathway of Src kinase reveals intermediate states as targets for drug design.

Shukla D, Meng Y, Roux B, Pande VS.

Nat Commun. 2014 Mar 3;5:3397. doi: 10.1038/ncomms4397.


Development of Bruton's Tyrosine Kinase Inhibitors for Rheumatoid Arthritis.

Lv J, Wu J, He F, Qu Y, Zhang Q, Yu C.

Curr Med Chem. 2018;25(42):5847-5859. doi: 10.2174/0929867325666180316121951. Review.


Bruton tyrosine kinase is tyrosine phosphorylated and activated in pre-B lymphocytes and receptor-ligated B cells.

Aoki Y, Isselbacher KJ, Pillai S.

Proc Natl Acad Sci U S A. 1994 Oct 25;91(22):10606-9.


Function of Bruton's tyrosine kinase during B cell development is partially independent of its catalytic activity.

Middendorp S, Dingjan GM, Maas A, Dahlenborg K, Hendriks RW.

J Immunol. 2003 Dec 1;171(11):5988-96.


Role of Bruton's tyrosine kinase in B cells and malignancies.

Pal Singh S, Dammeijer F, Hendriks RW.

Mol Cancer. 2018 Feb 19;17(1):57. doi: 10.1186/s12943-018-0779-z. Review. Erratum in: Mol Cancer. 2019 Apr 3;18(1):79.


Using generalized ensemble simulations and Markov state models to identify conformational states.

Bowman GR, Huang X, Pande VS.

Methods. 2009 Oct;49(2):197-201. doi: 10.1016/j.ymeth.2009.04.013. Epub 2009 May 4.


Phosphatidylinositol 3-kinase-gamma activates Bruton's tyrosine kinase in concert with Src family kinases.

Li Z, Wahl MI, Eguinoa A, Stephens LR, Hawkins PT, Witte ON.

Proc Natl Acad Sci U S A. 1997 Dec 9;94(25):13820-5.


How to Run FAST Simulations.

Zimmerman MI, Bowman GR.

Methods Enzymol. 2016;578:213-25. doi: 10.1016/bs.mie.2016.05.032. Epub 2016 Jun 16. Review.


Optimization of the efflux ratio and permeability of covalent irreversible BTK inhibitors.

Qiu H, Liu-Bujalski L, Caldwell RD, Viacava Follis A, Gardberg A, Goutopoulos A, Grenningloh R, Head J, Johnson T, Jones CCV, Jones R, Mochalkin I, Morandi F, Neagu C, Potnick J, Sherer B.

Bioorg Med Chem Lett. 2018 Nov 1;28(20):3307-3311. doi: 10.1016/j.bmcl.2018.09.018. Epub 2018 Sep 15.


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