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Results: 137
Insights into Coupled Folding and Binding Mechanisms from Kinetic Studies.
IDP biophysics coupled folding and binding Electrostatics Kinetics phi-value protein dynamic protein electrostatics Protein Folding protein-protein interactions residual structure signaling Apoptosis Regulatory Proteins CREB-Binding Protein Cyclic AMP Response Element-Binding Protein Humans Hydrophobic and Hydrophilic Interactions Intrinsically Disordered Proteins Kinetics Molecular Dynamics Simulation Myeloid Cell Leukemia Sequence 1 Protein Protein Binding Protein Folding Protein Interaction Domains and Motifs Proto-Oncogene Proteins Signal Transduction Static Electricity Thermodynamics
Alpha Synuclein only Forms Fibrils In Vitro when Larger than its Critical Size of 70 Monomers.
Santiago Enrique Sanchez, Daniel R Whiten, Georg Meisl, Francesco Simone Ruggeri, Eric Hidari, David Klenerman
Aug 13, 2021
Structural Characterization of Agonist Binding to an A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments.
Dimitrios Stamatis, Panagiotis Lagarias, Kerry Barkan, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris
Oct 04, 2019
Valency and Binding Affinity Variations Can Regulate the Multilayered Organization of Protein Condensates with Many Components.
Pressure and Chemical Unfolding of an α-Helical Bundle Protein
Cécile Dubois, Vicente J Planelles-Herrero, Camille Tillatte-Tripodi, Stéphane Delbecq, Léa Mammri, Elena M Sirkia, Virginie Ropars, Christian Roumestand, Philippe Barthe
Mar 31, 2021
When combined with NMR spectroscopy, high hydrostatic pressure is an alternative perturbation method used to destabilize globular proteins that has proven to be particularly well suited for exploring the unfolding energy...
NMR high hydrostatic pressure Protein Folding Thermodynamic stability α-helical bundle Adaptor Proteins Signal Transducing Humans Kinetics Magnetic Resonance Spectroscopy Models Molecular Protein Conformation Protein Conformation alpha-Helical Protein Denaturation Protein Domains Protein Unfolding Temperature Thermodynamics
Multiscale Cross-Domain Thermochemical Knowledge-Graph.
Sebastian Mosbach, Angiras Menon, Feroz Farazi, Nenad Krdzavac, Xiaochi Zhou, Jethro Akroyd, Markus Kraft
Jun 02, 2021
In this paper, we develop a set of software agents which improve a knowledge-graph containing thermodynamic data of chemical species by means of quantum chemical calculations and error-canceling balanced reactions. The...
A method for partitioning the information contained in a protein sequence between its structure and function.
Proteins employ the information stored in the genetic code and translated into their sequences to carry out well-defined functions in the cellular environment. The possibility to encode for such functions is controlled by the...
Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity.
Daniel J Cole, Eeson Rajendra, Meredith Roberts-Thomson, Bryn Hardwick, Grahame J McKenzie, Mike C Payne, Ashok R Venkitaraman, Chris-Kriton Skylaris
Aug 08, 2017
The breast cancer suppressor BRCA2 controls the recombinase RAD51 in the reactions that mediate homologous DNA recombination, an essential cellular process required for the error-free repair of DNA double-stranded breaks. The...
Amino Acid Motifs Amino Acid Sequence BRCA2 Protein Fluorescence Polarization Immunoassay Humans Models Molecular Molecular Sequence Data Mutation Protein Binding Protein Interaction Domains and Motifs Protein Interaction Mapping Protein Stability Rad51 Recombinase Repetitive Sequences Amino Acid Sequence Alignment Thermodynamics
Disorder in a two-domain neuronal Ca2+-binding protein regulates domain stability and dynamics using ligand mimicry.
Lasse Staby, Katherine R Kemplen, Amelie Stein, Michael Ploug, Jane Clarke, Karen Skriver, Pétur O Heidarsson, Birthe B Kragelund
Sep 16, 2021
EF-hand Frequenin IDP NCS-1 Order–disorder interplay Protein Folding Amino Acid Sequence Binding Sites Carrier Proteins Humans Hydrophobic and Hydrophilic Interactions Intrinsically Disordered Proteins Kinetics Ligands Models Molecular Mutation Neuronal Calcium-Sensor Proteins Neuropeptides Protein Domains Protein Stability Thermodynamics
Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes.
Petr Stadlbauer, Liuba Mazzanti, Tristan Cragnolini, David J Wales, Philippe Derreumaux, Samuela Pasquali, Jiří Šponer
Feb 15, 2019
G-quadruplexes are the most important noncanonical DNA architectures. Many quadruplex-forming sequences, including the human telomeric sequence d(GGGTTA)n, have been investigated due to their implications in cancer and other...
Evolved Minimal Frustration in Multifunctional Biomolecules.
Protein folding is often viewed in terms of a funneled potential or free energy landscape. A variety of experiments now indicate the existence of multifunnel landscapes, associated with multifunctional biomolecules. Here, we...
The Effect of Attractive Interactions and Macromolecular Crowding on Crystallins Association.
In living systems proteins are typically found in crowded environments where their effective interactions strongly depend on the surrounding medium. Yet, their association and dissociation needs to be robustly controlled in...
Structural insights into the EthR-DNA interaction using native mass spectrometry
DSH Chan, WG Seetoh, BN McConnell, D Matak-Vinković, SE Thomas, V Mendes, M Blaszczyk, AG Coyne, TL Blundell, C Abell
Mar 09, 2017
Small-molecule inhibitors that target protein-protein interactions in the RAD51 family of recombinases.
Duncan E Scott, Anthony G Coyne, Ashok Venkitaraman, Tom L Blundell, Chris Abell, Marko Hyvönen
Dec 16, 2014
BRCA2 RAD51 biophysics homologous recombination INHIBITORS protein-protein interactions Amino Acid Motifs BRCA2 Protein Binding Sites Drug Design Humans Molecular Dynamics Simulation Protein Binding Protein Structure Tertiary Pyrococcus furiosus Rad51 Recombinase Small Molecule Libraries Structure-Activity Relationship Thermodynamics
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers.
Artificial analogues of the natural nucleic acids have attracted interest as a diverse class of information storage molecules capable of self-replication. In this study, we use the computational potential energy landscape...
A machine learning based intramolecular potential for a flexible organic molecule.
Quantum mechanical predictive modelling in chemistry and biology is often hindered by the long time scales and large system sizes required of the computational model. Here, we employ the kernel regression machine learning...
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