• Here, we use temperature-accelerated molecular dynamics (TAMD) simulations to generate putative all-atom models of globular conformations sampled by CaM-free AC. (pasteur.fr)
  • As collective variables, we use centers of mass coordinates of groups of residues selected from the analysis of standard molecular dynamics (MD) simulations. (pasteur.fr)
  • This study demonstrated that it is necessary to gain insight into protein dynamics under external electric field stress, in order to develop the novel food processing techniques that can be potentially used to reduce or eradicate food allergens. (mdpi.com)
  • Mass spectrometry methods have shown promise in addressing protein dynamics, but often rely on the use of high-end commercial or custom instruments. (tu-darmstadt.de)
  • This study presents results from a molecular dynamics investigation of the INT-DBD-DNA complex aimed at a more detailed understanding of the role of conformational dynamics and hydration in site-specific binding. (uzh.ch)
  • Protein dynamics was studied in detail and revealed that the mutants have distinct propensities towards aggregation. (unito.it)
  • Characterization of the EGF-like Module Pair 3-4 from Vitamin K-Dependent Protein S Using NMR Spectroscopy Reveals Dynamics on Three Separate Time Scales and Extensive Effects from Calcium Binding. (lu.se)
  • Thus, in this study, the structure of the Keif peptide part have been investigated by using both atomisic molecular dynamics (MD) and coarse-grained Monte Carlo (MC) simulations, as well as different experimental techniques such as circular dichroism (CD, ongoing) and small-angle X-ray scattering (SAXS). (lu.se)
  • Future work in this study might also include investigation of the surface and membrane interactions, as well as analysis of the protein dynamics. (lu.se)
  • On the one hand, we reduce biology to its molecular components, and seek to change how these fit together using synthetic molecules we design. (ucsf.edu)
  • Led by Michel Goedert and Sjors Scheres of the MRC Laboratory of Molecular Biology, Cambridge, England, U.K., the study describes an array of high-resolution structures of tau protofibrils plucked from postmortem brain samples. (alzforum.org)
  • Methods in molecular biology (Clifton, N.J. (lu.se)
  • So-called lock-and-key interactions, i. e., the preferred association of molecular building blocks with complementary shapes, are omnipresent in biology, where they for example describe the interactions between enzymes and their substrates. (lu.se)
  • Here, we apply well-established chemistry to conformation-sensitive oxidative protein labelling on a timescale of a few seconds, followed by analysis through a routine protein analysis workflow. (tu-darmstadt.de)
  • They are also providing the basis for the formation of well-defined molecular complexes using supramolecular chemistry. (lu.se)
  • For example, proteins that are normally unfolded or relatively unstable as monomers (that is, as single, unbound protein molecules) are more likely to misfold into an abnormal conformation. (wikipedia.org)
  • Single water molecules and water clusters dynamically optimize the complementarity of polar interactions at the "wet" protein-DNA interface. (uzh.ch)
  • They are single-chain molecules present on host cellular membranes and belong to the complement control protein family. (medscape.com)
  • E. D. Hedeg ård, Assessment of Oscillator Strengths with Multicongurational short-range Density Functional Theory for Electronic Excitations in Organic Molecules, Molecular Physics, 115 (2017), 26-38. (lu.se)
  • The lock and key particles exhibit temperature-dependent changes in size and conformation that allowed the researchers to reversibly tune the 'valence' of the colloidal molecules (see illustration). (lu.se)
  • Poly(A)-binding protein is also present during stages of mRNA metabolism including nonsense-mediated decay and nucleocytoplasmic trafficking. (wikipedia.org)
  • BACKGROUND: Experimental observations classify the protein-folding process as a multi-step event. (medscimonit.com)
  • Their correlation seems to be essential in protein-folding simulation. (medscimonit.com)
  • In most, if not all proteinopathies, a change in the 3-dimensional folding conformation increases the tendency of a specific protein to bind to itself. (wikipedia.org)
  • Its high stability and precision have enabled the deciphering of energetic folding models in the folding of proteins and nucleic acids 1-7 and in concurrent binding of ligands, 8,9 as well as the observation of conformational changes in enzymes 10 and the stepping of molecular motors 11-13 or of enzymatic complexes. (aip.org)
  • Our results suggest that, in heterozygous patients, the development of Friedreich's ataxia may result from a combination of reduced efficiency of protein folding and accelerated degradation in vivo, leading to lower than normal concentrations of frataxin. (unito.it)
  • Data Availability: Coordinates and structural data have been submitted to the Protein Data Bank under the accession code 6H5F. (elifesciences.org)
  • The backbone conformation has been experimentally recognized as responsible for the early-stage structural forms of a polypeptide. (medscimonit.com)
  • MATERIAL/METHODS: The polypeptide chains of all the proteins in the Protein Data Bank were transformed into their early-stage structural forms. (medscimonit.com)
  • [13] [14] Because proteins share a common structural feature known as the polypeptide backbone, all proteins have the potential to misfold under some circumstances. (wikipedia.org)
  • [15] However, only a relatively small number of proteins are linked to proteopathic disorders, possibly due to structural idiosyncrasies of the vulnerable proteins. (wikipedia.org)
  • The most important open questions concern the structure of the transporter in an outward-facing conformation and whether, similar to their eukaryotic counterparts, transport in the prokaryotic transporters would be coupled to H + . To resolve these questions we have investigated the structural and functional properties of the SLC11 transporter from the bacterium Eremococcus coleocola (EcoDMT). (nature.com)
  • For a set of model proteins, we show that site selectivity of labelling can indeed be rationalised in terms of known structural information, and that conformational changes induced by ligand binding are reflected in the modification pattern. (tu-darmstadt.de)
  • It had seemed to me for some time that a nucleosome capable of adopting alternate conformations in response to its surrounding molecular environment could more efficiently ensure the structural integrity and fluidity chromatin needs for its biological role. (ucsf.edu)
  • Since the two central β-strands are used for poly(A) oligonucleotide binding, the other face of the protein is free for protein-protein interactions. (wikipedia.org)
  • Moreover, targeting protein functional motions bears a great potential to control and modulate proteins' activities and interactions in physio-pathological contexts. (biorxiv.org)
  • These techniques provide valuable insights on proteins' functioning and interactions with their environment. (biorxiv.org)
  • These structures are then refined via energy minimization and further unrestrained MD simulations to optimize inter-domain packing interactions, thus resulting in the identification of a set of hydrogen bonds present in the globular conformations. (pasteur.fr)
  • As the assembly was carried out in the absence of ATP, this suggests that formation of the holoenzyme from the individual subcomplexes is solely driven by protein-protein interactions at the interface. (upstate.edu)
  • Unlike reversible disassembly, which requires ATP hydrolysis on V 1 to break protein-protein interactions, Oxr1p mediated disassembly of V-ATPase is ATP independent and therefore a novel mode of activity regulation. (upstate.edu)
  • The simulation identifies protein-DNA interactions that are poorly resolved or only surmised from the NMR ensemble. (uzh.ch)
  • Determining the affinity of an antibody binding to its antigen is the first step in predicting the function in a physiological environment where other competing protein interactions may be present. (lu.se)
  • Developing computational methods to relate receptors by the similarity of their ligands, rather than by protein sequence or structure. (ucsf.edu)
  • Click molecule labels to explore molecular sequence information. (nih.gov)
  • Comparison of simulations (total of 13 ns) of the free protein and of the bound protein conformation (in isolation or DNA-bound) reveals intrinsic flexibility in certain parts of the molecule. (uzh.ch)
  • These proteins are highly conserved across all kingdoms of life and thus likely share a common transport mechanism. (nature.com)
  • Oxr1p belongs to the group of TLDc domain containing proteins that are highly conserved in higher eukaryotes. (upstate.edu)
  • Therefore, it is necessary to explore the potential mechanism of action of HGWD in RA treatment based on network pharmacology and molecular docking methods. (hindawi.com)
  • Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. (mdpi.com)
  • Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. (mdpi.com)
  • The key step in the reaction mechanism of multicopper oxidases (MCOs)--the cleavage of the O-O bond in O2--has been investigated using combined quantum mechanical and molecular mechanical (QM/MM) methods. (lu.se)
  • The course covers both the principles that determine the properties of proteins and the experimental methods that are used to study these properties in modern molecular protein science. (lu.se)
  • Partial or complete deficiencies of the components of the complement system, including its receptors and regulatory proteins, are now described in humans and may be of a genetic or familial origin or acquired. (medscape.com)
  • A longstanding effort to do so is by exploiting protein structures to predict new reagents and therapeutic leads (structure-based ligand discovery). (ucsf.edu)
  • Tracking SARS-CoV-2 Spike Protein Mutations in the United States (2020/01 - 2021/03) Using a Statistical Learning Strategy. (cdc.gov)
  • Periplasmic LptC and LptA proteins of the LPS transport system (Lpt) are responsible for LPS transfer between the Lpt inner and outer membrane complexes. (nih.gov)
  • Molecular chaperones play a key role in cellular processes, including protein homeostasis, but also in membrane protein transport and biogenesis. (unibas.ch)
  • Insertion of proteins into the bacterial outer membrane is mediated by a dedicated chaperone machinery. (unibas.ch)
  • At least eight different chaperones, arranged in an assembly line, transport β-barrel outer membrane proteins (Omps) and fold them into the membrane. (unibas.ch)
  • For example, alkaline vacuole/lysosome are deficient in autophagy, Golgi pH regulates its ability to glycosylate proteins and failure to maintain endosomal pH perturbs with its ability to recycle receptors to the Plasma membrane or, the trans-Golgi. (upstate.edu)
  • Widely occuring protein domains that function to link signaling and CYTOSKELETAL PROTEINS to the PLASMA MEMBRANE. (uchicago.edu)
  • In the second conformation, the RNA remains in the host cell to be translated into new viral proteins. (europa.eu)
  • This domain does not contact RNA, and instead, it recognizes 15 residues sequences that are a part of the PABP interaction motif (PAM-2) found on such proteins as eukaryotic translation termination factor (eRF3) and PABP interacting proteins 1 and 2 (PAIP 1, PAIP2). (wikipedia.org)
  • This interaction enhances both the affinity of eIF4E for the cap structure and PABP1 for poly(A), effectively locking proteins onto both ends of the mRNA. (wikipedia.org)
  • C-terminal peptide tags in such arrays are exposed on the protein surface, allowing interaction with target species. (whiterose.ac.uk)
  • Protein-protein interaction (PPI) network was constructed to explore the potential mechanisms of HGWD on RA using the plugin BisoGenet of Cytoscape 3.8.0 software. (hindawi.com)
  • Antibody binding to bacterial surfaces plays a crucial role in immunity, and a key characteristic of this protein-protein interaction is the binding affinity. (lu.se)
  • Physiologic functions (eg, contraction, secretion) are usually regulated by multiple receptor-mediated mechanisms, and several steps (eg, receptor-coupling, multiple intracellular 2nd messenger substances) may be interposed between the initial molecular drug-receptor interaction and ultimate tissue or organ response. (msdmanuals.com)
  • The polyadenylate RNA adopts an extended conformation running the length of the molecular trough. (wikipedia.org)
  • The systematic description of the variety of shapes a protein adopts under particular environmental conditions, upon post-translational modifications and/or partner binding still remains out of reach. (biorxiv.org)
  • However, it was quickly discovered through both simulations and experiments that Keif in fact adopts extended conformations instead. (lu.se)
  • Afterward, molecular docking was used to analyze the binding force of the top 10 active compounds with target proteins of VCAM1, CTNNB1, and JUN. (hindawi.com)
  • The molecular docking results revealed that the top 10 active compounds of HGWD had a strong binding to the target proteins of VCAM1, CTNNB1, and JUN. (hindawi.com)
  • Except for a few stragglers, we have received all of the results for our experiments that involve docking 6 million compounds versus the proteins NS1, NS3 helicase (both the RNA binding site and the ATP site), and NS5 (both the RNA polymerase and the methyltransferase domains). (worldcommunitygrid.org)
  • NSP3A by taking the place of PABP on eIF4GI, is responsible for the shut-off of cellular protein synthesis. (wikipedia.org)
  • D) Regulation of cellular α-synuclein by molecular chaperones. (unibas.ch)
  • Activated receptors directly or indirectly regulate cellular biochemical processes (eg, ion conductance, protein phosphorylation, DNA transcription, enzymatic activity). (msdmanuals.com)
  • Combined with previous results, our study defines the conformational changes underlying transition-metal ion transport in the SLC11 family and it provides molecular insight to its coupling to protons. (nature.com)
  • By determining the structure of EcoDMT in an outward-facing conformation, we provide a framework that defines the conformational changes underlying transport by the alternate access mechanism 19 . (nature.com)
  • Static electric field strengths of 0.001 V/nm and 0.002 V/nm induced conformational changes in the protein but had no significant effect on its surface properties. (mdpi.com)
  • Here we describe a simple bacterial expression system for production and rapid purification of recombinant chimeric TMV coat protein carrying C-terminal peptide tags. (whiterose.ac.uk)
  • It is informative to also be able to assess antibody binding to a bacterial surface where many antigens might be present, including multiple copies of the specific antigen the antibody recognizes, and in a context where the antigen might be in a more natural conformation. (lu.se)
  • The dihedral angles between the benzene ring and the pendant hy-droxy-carbamimidoyl and acetamide groups are 28.58 (7) and 1.30 (5) degrees , respectively, in mol-ecule A and 25.04 (7) and 27.85 (9) degrees , respectively, in mol-ecule B. An intra-molecular N-Hcdots, three dots, centeredN hydrogen bond generates an S(6) ring in both mol-ecules. (who.int)
  • Mol-ecule A also features an intra-molecular C-Hcdots, three dots, centeredO inter-action, which closes an S(6) ring. (who.int)
  • However, the underlying molecular mechanisms remained unclear. (europa.eu)
  • We employ high-resolution NMR studies of large chaperone-client complexes to provide an atomic resolution description of their structure and conformation and understand molecular mechanisms underlying their function. (unibas.ch)
  • This study aims to explore the specific function of CD147 in lung adenocarcinoma (LUAD) and to reveal related downstream molecular mechanisms. (bvsalud.org)
  • The cryo-EM analysis also revealed a population of free V 1 bound to Oxidation Resistance 1 (Oxr1p), a poorly characterized protein that has been implicated in protecting cells from oxidative stress. (upstate.edu)
  • shown in red), a poorly characterized protein implicated in oxidative stress response. (upstate.edu)
  • Members of the conserved Argonaute (Ago) protein family provide defence against invading nucleic acids in eukaryotes in the process of RNA interference. (nih.gov)
  • To test this hypothesis, an occupationally relevant dose of MDI (0.1%w/v) was reacted with varying concentrations of GSH (10µM-10mM), and the reaction products were characterized with regard to mass/structure, and ability to carbamoylate human albumin, a major carrier protein for MDI in vivo. (cdc.gov)
  • Upon co-incubation of GSH-MDI reaction products with human albumin, MDI was rapidly transferred to specific lysines of albumin, and the protein's native conformation/charge was altered, based on electrophoretic mobility. (cdc.gov)
  • The "self"-protein albumin in mouse airway fluid was uniquely modified by GSH-MDI at position 414K, a preferred site of MDI reactivity on human albumin. (cdc.gov)
  • The 414K-MDI conjugation appears to covalently cross- link GSH to albumin via GSH's NH2-terminus, a unique conformation possibly resulting from cyclized mono(GSH)-MDI or asymmetric ( S , N -linked) bis(GSH)-MDI conjugates. (cdc.gov)
  • In these systems, we find that chaperones hold clients in a dynamic state that rapidly interconverts conformations while bound on the chaperone surface. (unibas.ch)
  • We began the analysis phase of the project by focusing on the results against the apo NS3 helicase crystal structure (apo means that the protein was not bound to anything else, such as a cofactor, inhibitor, or nucleic acid) to select our first set of candidates, which are currently being assayed by our collaborator at University of California San Diego, Dr. Jair L. Siqueira-Neto, using cell-based assays. (worldcommunitygrid.org)
  • Structure of the human clamp loader reveals an autoinhibited conformation of a substrate-bound AAA+ switch. (umassmed.edu)
  • For example, cystic fibrosis is caused by a defective cystic fibrosis transmembrane conductance regulator (CFTR) protein, [3] and in amyotrophic lateral sclerosis / frontotemporal lobar degeneration (FTLD), certain gene-regulating proteins inappropriately aggregate in the cytoplasm, and thus are unable to perform their normal tasks within the nucleus. (wikipedia.org)
  • Moreover, neuronal reprogramming was induced by downregulating the polypyrimidine tract-binding protein 1 gene via systemic administration of AAV9P1 in a mouse model of traumatic brain injury. (bvsalud.org)
  • Mutation analysis of the TBCE gene of this syndrome was shown to be due to Polymerase chain reaction/single-strand mutations in the TBCE gene in chromosom- conformation polymorphism analysis and al area 1q42-q43 [ 4,5 ]. (who.int)
  • It was observed that the mutants have increased correlation times and different relative ratios between soluble and insoluble/aggregated protein. (unito.it)
  • Recently, we have systematically investigated how molecular chaperones interact with the intrinsically disordered protein α-synuclein. (unibas.ch)
  • eLife , 2016) implied that the N-terminus of the magnesium transporter A (MgtA) protein (from hereon called Keif) is intrinsically disordered, but the advantage of this disordered feature to the function of the protein is still unknown. (lu.se)
  • Large macromolecules, including proteins and their complexes, very often adopt multiple conformations. (biorxiv.org)
  • Large macromolecules, including proteins and their complexes, are intrinsically flexible, and this flexibility is often linked with their function. (biorxiv.org)
  • In order to understand protein structure to a sufficient extent for, e.g., drug discovery, no single technique can provide satisfactory information on both the lowest-energy conformation and on dynamic changes over time (the 'four-dimensional' protein structure). (tu-darmstadt.de)
  • Our study revealed that Ape 1 requires LtgA for optimal function, demonstrating that LTs can modulate the activity of their protein-binding partner. (elifesciences.org)
  • These studies] present new evidence for a link between the molecular conformation of the tau protein and the resulting clinicopathologic phenotype," commented Lary Walker of Emory University, Atlanta. (alzforum.org)
  • Study first author and HIRI researcher Liqing Ye explains further: "We were able to show that the genome of HIV-1 exists in two different RNA conformations. (europa.eu)
  • The rod-shaped plant virus tobacco mosaic virus (TMV) is widely used as a nano-fabrication template, and chimeric peptide expression on its major coat protein has extended its potential applications. (whiterose.ac.uk)
  • In this study, an AAV9P1 vector incorporating an astrocyte-targeting P1 peptide and glial fibrillary acidic protein promoter was used to achieve dual-targeting of astrocytes and the glial scar while minimizing off-target effects. (bvsalud.org)
  • Cytosolic poly-A binding protein (PABPC) is made up of four RNA recognition motifs (RRMs) and a C-terminal region known as the PABC domain. (wikipedia.org)
  • Recognition of protein folds via dipolar couplings. (lu.se)
  • The expression of mammalian poly(A)-binding protein is regulated at the translational level by a feed-back mechanism: the mRNA encoding PABP contains in its 5' UTR an A-rich sequence which binds poly(A)-binding protein. (wikipedia.org)
  • A tabular approach to the sequence-to-structure relation in proteins (tetrapeptide representation) for de novo protein design. (medscimonit.com)
  • The sequence-to-structure and structure-to-sequence relation is critical for predicting protein structure. (medscimonit.com)
  • They act to fasten the protein to an AT RICH SEQUENCE in the DNA . (nih.gov)
  • The conformation of many charged residues is poorly defined by NMR data but mutational studies have indicated that removal of polar side chains decreases binding affinity, while non-polar contacts are malleable. (uzh.ch)
  • Identifying the molecular states relevant to protein functioning is necessary for our understanding of biological processes. (biorxiv.org)
  • However, to achieve these, we need a better understanding of the molecular processes underlying key states in the virus' life cycle. (europa.eu)
  • The lifetime of the drug-receptor complex is affected by dynamic processes (conformation changes) that control the rate of drug association and dissociation from the target. (msdmanuals.com)
  • They are thought to be structurally and functionally different from poly-A binding proteins found in the cytosol. (wikipedia.org)
  • proteinopathic adj ), or proteopathy , protein conformational disorder , or protein misfolding disease , is a class of diseases in which certain proteins become structurally abnormal, and thereby disrupt the function of cells , tissues and organs of the body. (wikipedia.org)
  • The study highlights the importance of developing proper host/vector systems and biomanufacturing conditions for the production of recombinant therapeutic proteins with a consistent product quality. (iupac.org)
  • Aided by FARS-seq, the team comprehensively identified sequences and structures within the 5′ untranslated region of HIV-1 messenger RNA that regulate the equilibrium between the two conformations. (europa.eu)
  • At the heart of epigenetics is the question of how cells control which stretches of DNA are accessible to be read out and translated into proteins, and which sequences are spooled away and archived on nucleosomes. (ucsf.edu)
  • Poly(A)-binding protein (PAB or PABP) is an RNA-binding protein which triggers the binding of eukaryotic initiation factor 4 complex (eIF4G) directly to the poly(A) tail of mRNA which is 200-250 nucleotides long. (wikipedia.org)
  • The binding protein is also involved in mRNA precursors by helping polyadenylate polymerase add the poly(A) nucleotide tail to the pre-mRNA before translation. (wikipedia.org)
  • The poly(A)-binding protein may also protect the tail from degradation and regulate mRNA production. (wikipedia.org)
  • This shows that the poly(A)-binding protein is specific to poly(A) oligonucleotides and not others. (wikipedia.org)
  • The structure of human poly(A)-binding protein found in the nucleus (PABPN1) has yet to be well determined but it has been shown to contain a single RRM domain and an arginine rich carboxy terminal domain. (wikipedia.org)
  • The cytosolic isoform of eukaryotic poly(A)-binding protein binds to the initiation factor eIF4G via its C-terminal domain. (wikipedia.org)
  • This binding forms the characteristic loop structure of eukaryotic protein synthesis. (wikipedia.org)
  • Poly(A)-binding proteins in the cytosol compete for the eIF4G binding sites. (wikipedia.org)
  • Poly(A)-binding protein has also been shown to interact with a termination factor (eRF3). (wikipedia.org)
  • Rotavirus RNA-binding protein NSP3 interacts with eIF4GI and evicts the poly(A) binding protein from eIF4F. (wikipedia.org)
  • This is the location where NSP3 competes with poly(A)-binding protein for eIF4G binding. (wikipedia.org)
  • In these diseases, tau filaments are made up of tau proteins that repeat tau's microtubule-binding region four times. (alzforum.org)
  • A Disease-Causing Variant in PCNA Disrupts a Promiscuous Protein Binding Site. (umassmed.edu)
  • The N-terminal domain of the Tn916 integrase protein (INT-DBD) is responsible for DNA binding in the process of strand cleavage and joining reactions required for transposition of the Tn916 conjugative transposon. (uzh.ch)
  • Based on analysis of the binding enthalpy and binding heat capacity, we have reasoned that dehydration of the protein-DNA interface is incomplete. (uzh.ch)
  • NMR solution structure of calerythrin, an EF-hand calcium binding protein from Saccharopolyspora erythraea. (lu.se)
  • Platelet activation allows binding of these proteins, which bridges adjacent platelets. (medscape.com)
  • E. D. Hedeg ård, J. Kongsted and Ulf Ryde, Multiscale Modeling of the Active Site of [Fe]-hydrogenase: The H2 Binding Site in Open and Closed Protein Conformations, Ange-wandte Chemie International Edition, 54, (2015), 6246. (lu.se)
  • Overview of Pharmacodynamics Pharmacodynamics (sometimes described as what a drug does to the body) is the study of the biochemical, physiologic, and molecular effects of drugs on the body and involves receptor binding. (msdmanuals.com)
  • Applying these to G-Protein Coupled Receptors (GPCRs), which are the single largest family of signaling receptors in human cells. (ucsf.edu)
  • Effector proteins interacting with the Fc portion of immunoglobulin M (IgM) include complement and complement receptors. (medscape.com)
  • Defects in the expression of complement or complement receptors may result in loss of tolerance to self-proteins and the development of immune complex-mediated autoimmune diseases such as systemic lupus erythematosus (SLE). (medscape.com)
  • Friedreich's ataxia results from a deficiency in the mitochondrial protein frataxin, which carries single point mutations in some patients. (unito.it)
  • Significance Statement Proteins perform their biological functions by changing their shapes and interacting with each other. (biorxiv.org)
  • The Draviam lab aims to understand the molecular principles that govern cell division and the consequence of its failure when cells transition between states during differentiation. (qmul.ac.uk)
  • Emergence and spread of a SARS-CoV-2 lineage A variant (A.23.1) with altered spike protein in Uganda. (cdc.gov)
  • Right: Contour plot of the average net charge of 20 × 20 Å2 squares, obtained from Monte Carlo simulations with a fixed polyion conformation. (lu.se)
  • Electronic supplementary information (ESI) available: Protein coordinates and the point charges on all the atoms in the MM region (in PDB format) and the equilibrium geometries of the quantum region for all of the studied structures. (lu.se)
  • In this work, we present a method that generates plausible physics-based protein motions and conformations. (biorxiv.org)
  • Results show that TAMD allows extended conformational sampling and generates AC conformations that are more globular than in the complexed state. (pasteur.fr)
  • Its crystal structure reveals a previously unknown outward-facing state of the protein family. (nature.com)
  • Nevertheless, experimental protein structure determination remains a time consuming and costly process. (biorxiv.org)
  • As for the structure of the isolated protein, experimental results support the hypothesis that more globular conformations are sampled, but information at atomic resolution is still lacking. (pasteur.fr)