Dynamics and thermodynamics of protein-ligand interactions [PDF]
, 2012 Complex networks of protein-ligand interactions underpin cellular function and communication. Disease can arise from disruption of these networks through the alteration of protein-ligand interaction affinities, for example by protein mutation or ligand ...
Malham, Richard William
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Conformational effects on the Circular Dichroism of Human Carbonic Anhydrase II: a multilevel computational study [PDF]
, 2013 Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human
Uno Carlsson +27 more
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Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations [PDF]
, 2011 Computer simulation of protein dynamics offers unique high-resolution information that complements experiment. Using experimentally derived structures of the natively folded prion protein (PrP), physically realistic dynamics and conformational changes ...
Valerie Daggett +3 more
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Conformational dynamics of the tetracycline-binding aptamer [PDF]
, 2011 The conformational dynamics induced by ligand binding to the tetracycline-binding aptamer is monitored via stopped-flow fluorescence spectroscopy and time-correlated single photon counting experiments.
Weigand, Julia E. +10 more
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How does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase? [PDF]
, 2014 Anaplastic Lymphoma Kinase (ALK) plays a major role in developing tumor processes and therefore has emerged as a validated therapeutic target. Applying atomistic molecular dynamics simulations on the wild type enzyme and the nine most frequently ...
Lee, Christian +4 more
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Pressure, motion, and conformational entropy in molecular recognition by proteins
Biophysical Reports, 2023 The thermodynamics of molecular recognition by proteins is a central determinant of complex biochemistry. For over a half-century, detailed cryogenic structures have provided deep insight into the energetic contributions to ligand binding by proteins ...
José A. Caro +3 more
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PLoS ONE, 2012 Exchange proteins directly activated by cAMP (EPACs) are important allosteric regulators of cAMP-mediated signal transduction pathways. To understand the molecular mechanism of EPAC activation, we have combined site-directed mutagenesis, X-ray ...
Mark A White +6 more
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The dynamic landscape of transcription initiation in yeast mitochondria
Nature Communications, 2020 Conformational dynamics during the early stage of transcription is crucial to understanding the regulation of transcription efficiency and fidelity.
Byeong-Kwon Sohn +9 more
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Conformational dynamics, ligand binding and effects of mutations in NirE an S-adenosyl-L-methionine dependent Methyltransferase [PDF]
, 2016 Heme d1, a vital tetrapyrrol involved in the denitrification processes is synthesized from its precursor molecule precorrin-2 in a chemical reaction catalysed by an S-adenosyl-L-methionine (SAM) dependent Methyltransferase (NirE).
Singh, Warispreet +5 more
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Dimerization and ligand binding in tyrosylprotein sulfotransferase-2 are influenced by molecular motions [PDF]
, 2016 Tyrosylprotein sulfotransferase-2 catalyses important, but a less explored posttranslational modification of proteins. The crystallographic structure of the full complex, containing the enzyme, PAPS cofactor and the peptide substrate (WTFC) revealed ...
Karabencheva-Christova, T. G. +10 more
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