Intrinsically disordered proteins (IDPs) play a {key|important|crucial|essential} {role|function|part} in {many|numerous|several|a lot of|quite a few|lots of} biological processes, {including|such as|which includes|like} the formation of biomolecular condensates {within|inside} cells. A detailed characterization of their configurational ensemble and structure-function paradigm is {crucial|essential|vital|critical|important} for understanding their biological activity and for exploiting them as {building|developing|creating|constructing} blocks in material sciences. {In this|Within this} {work|function|perform|operate}, we incorporate bias-exchange metadynamics and parallel-tempering well-tempered metadynamics with CHARMM36m and CHARMM22* to {explore|discover} the structural and thermodynamic {characteristics|traits|qualities} of a {short|brief|quick} archetypal disordered sequence derived from a DEAD-box protein. The conformational landscapes emerging from our simulations are largely congruent across {methods|techniques|strategies|approaches|procedures|solutions} and forcefields. {Nevertheless|Nonetheless}, {differences|variations} in fine {details|particulars|specifics|information|facts} emerge from varying forcefield/sampling {method|technique|approach|strategy|system|process} combinations. For this protein, our {analysis|evaluation} identifies {features|attributes|functions|characteristics|capabilities|options} that {help|assist|aid|support|enable|assistance} to {explain|clarify} the low propensity of this sequence to undergo self-association in vitro, which {can be|may be|could be|might be|is often|is usually} {common|typical|frequent|widespread|prevalent|popular} to all force-field/sampling {method|technique|approach|strategy|system|process} combinations. {Overall|General|All round}, our {work|function|perform|operate} demonstrates the {importance|significance|value} of {using|utilizing|making use of|employing|working with|applying} {multiple|numerous|several|a number of|many|various} force-field/enhanced sampling {method|technique|approach|strategy|system|process} combinations for {accurate|correct|precise} structural and thermodynamic {information|info|details|data|facts|information and facts} {in the|within the|inside the} study of {general|common|basic} disordered proteins. 725728-43-8 web 4-Amino-2-fluoro-5-methoxybenzoic acid site PMID:34337881
Headquartered in New Jersey, USA, ChemScence is a global leading manufacturer and supplier of building blocks and fine research chemicals. We now have branches in Sweden and India. Our mission is to pave the way for drug discovery by providing the most innovative chemicals with the highest-level quality for a reasonable price.
Our Catalog Products
We deliver an extensive portfolio of products, including Building Blocks,Catalysts&Ligands,Synthetic Reagents,Material Science and ADC Linkers&Protac,.ChemScene now have over 600000 Building Blocks & Intermediates in our catalog and more than 70000 of them are in stock.
For details, please refer to the ChemScene website:https://www.chemscene.com