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Items: 1 to 20 of 91


Rigid Residue Scan Simulations Systematically Reveal Residue Entropic Roles in Protein Allostery.

Kalescky R, Zhou H, Liu J, Tao P.

PLoS Comput Biol. 2016 Apr 26;12(4):e1004893. doi: 10.1371/journal.pcbi.1004893. eCollection 2016 Apr.


Emerging Computational Methods for the Rational Discovery of Allosteric Drugs.

Wagner JR, Lee CT, Durrant JD, Malmstrom RD, Feher VA, Amaro RE.

Chem Rev. 2016 Jun 8;116(11):6370-90. doi: 10.1021/acs.chemrev.5b00631. Epub 2016 Apr 13.


Dynamical network of residue-residue contacts reveals coupled allosteric effects in recognition, catalysis, and mutation.

Doshi U, Holliday MJ, Eisenmesser EZ, Hamelberg D.

Proc Natl Acad Sci U S A. 2016 Apr 26;113(17):4735-40. doi: 10.1073/pnas.1523573113. Epub 2016 Apr 11.


Molecular Dynamics Simulations Reveal the Mechanisms of Allosteric Activation of Hsp90 by Designed Ligands.

Vettoretti G, Moroni E, Sattin S, Tao J, Agard DA, Bernardi A, Colombo G.

Sci Rep. 2016 Apr 1;6:23830. doi: 10.1038/srep23830.


NMR Methods to Study Dynamic Allostery.

Grutsch S, Brüschweiler S, Tollinger M.

PLoS Comput Biol. 2016 Mar 10;12(3):e1004620. doi: 10.1371/journal.pcbi.1004620. eCollection 2016 Mar. Review.


Dissociation of a Dynamic Protein Complex Studied by All-Atom Molecular Simulations.

Zhang L, Borthakur S, Buck M.

Biophys J. 2016 Feb 23;110(4):877-86. doi: 10.1016/j.bpj.2015.12.036.


Dancing through Life: Molecular Dynamics Simulations and Network-Centric Modeling of Allosteric Mechanisms in Hsp70 and Hsp110 Chaperone Proteins.

Stetz G, Verkhivker GM.

PLoS One. 2015 Nov 30;10(11):e0143752. doi: 10.1371/journal.pone.0143752. eCollection 2015.


Oncogenic mutations weaken the interactions that stabilize the p110α-p85α heterodimer in phosphatidylinositol 3-kinase α.

Echeverria I, Liu Y, Gabelli SB, Amzel LM.

FEBS J. 2015 Sep;282(18):3528-42. doi: 10.1111/febs.13365. Epub 2015 Jul 24.


Targeting the cyclophilin domain of Ran-binding protein 2 (Ranbp2) with novel small molecules to control the proteostasis of STAT3, hnRNPA2B1 and M-opsin.

Cho KI, Orry A, Park SE, Ferreira PA.

ACS Chem Neurosci. 2015 Aug 19;6(8):1476-85. doi: 10.1021/acschemneuro.5b00134. Epub 2015 Jun 12.


Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.

Janowski PA, Liu C, Deckman J, Case DA.

Protein Sci. 2016 Jan;25(1):87-102. doi: 10.1002/pro.2713. Epub 2015 Jun 11.


Conserved residues of the Pro103-Arg115 loop are involved in triggering the allosteric response of the Escherichia coli ADP-glucose pyrophosphorylase.

Hill BL, Wong J, May BM, Huerta FB, Manley TE, Sullivan PR, Olsen KW, Ballicora MA.

Protein Sci. 2015 May;24(5):714-28. doi: 10.1002/pro.2644. Epub 2015 Mar 12.


Principles of allosteric interactions in cell signaling.

Nussinov R, Tsai CJ, Liu J.

J Am Chem Soc. 2014 Dec 24;136(51):17692-701. doi: 10.1021/ja510028c. Epub 2014 Dec 15. Review.


Allosteric signalling in the outer membrane translocation domain of PapC usher.

Farabella I, Pham T, Henderson NS, Geibel S, Phan G, Thanassi DG, Delcour AH, Waksman G, Topf M.

Elife. 2014 Oct 28;3. doi: 10.7554/eLife.03532.


Dynamics differentiate between active and inactive inteins.

Cronin M, Coolbaugh MJ, Nellis D, Zhu J, Wood DW, Nussinov R, Ma B.

Eur J Med Chem. 2015 Feb 16;91:51-62. doi: 10.1016/j.ejmech.2014.07.094. Epub 2014 Jul 27.


Dynamic multiprotein assemblies shape the spatial structure of cell signaling.

Nussinov R, Jang H.

Prog Biophys Mol Biol. 2014 Nov-Dec;116(2-3):158-64. doi: 10.1016/j.pbiomolbio.2014.07.002. Epub 2014 Jul 18. Review.


Prepaying the entropic cost for allosteric regulation in KIX.

Law SM, Gagnon JK, Mapp AK, Brooks CL 3rd.

Proc Natl Acad Sci U S A. 2014 Aug 19;111(33):12067-72. doi: 10.1073/pnas.1405831111. Epub 2014 Jul 7.


Computational modeling of allosteric regulation in the hsp90 chaperones: a statistical ensemble analysis of protein structure networks and allosteric communications.

Blacklock K, Verkhivker GM.

PLoS Comput Biol. 2014 Jun 12;10(6):e1003679. doi: 10.1371/journal.pcbi.1003679. eCollection 2014 Jun.


Oligomerization and nanocluster organization render specificity.

Nussinov R, Jang H, Tsai CJ.

Biol Rev Camb Philos Soc. 2015 May;90(2):587-98. doi: 10.1111/brv.12124. Epub 2014 Jun 11.

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