Galaxy workflows for fragment-based virtual screening: a case study {on the|around the} SARS-CoV-2 {main|primary|principal|major|key|most important} protease

We present {several|a number of|numerous|many|various|quite a few} workflows for protein-ligand docking and {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} calculation for use {in the|within the|inside the} workflow management {system|method|program|technique} Galaxy.…

Compounding a {High|Higher} Dielectric {Constant|Continuous|Continual} Thermoplastic Material for Production of Microwave Photonic Crystals {through|via|by means of|by way of} Additive Manufacturing

Additive Manufacturing {techniques|methods|strategies|tactics|approaches|procedures} {allow|permit|enable|let} the production of {complex|complicated} geometries unattainable {through|via|by means of|by way of} other {traditional|conventional|standard|classic|regular} technologies. This {advantage|benefit} lends itself {well|nicely|effectively|properly} to {rapidly|quickly|swiftly} iterate and {improve|enhance|boost|increase|strengthen} upon the…

Modelling the structure and interactions of intrinsically disordered proteins with multiple-replica, metadynamics-based sampling {methods|techniques|strategies|approaches|procedures|solutions} and force-field combinations

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…

Understanding {Solution|Answer|Remedy|Resolution|Option} State Conformation and Aggregate Structure of Conjugated Polymers {via|by way of|through|by means of} {Small|Little|Tiny|Modest|Smaller|Compact} Angle X-ray Scattering

Donor-acceptor (D-A) conjugated polymers are high-performance organic electronic {materials|supplies|components} that exhibit {complex|complicated} aggregation behavior. Understanding the {solution|answer|remedy|resolution|option} state conformation and aggregation of conjugated polymers is {crucial|essential|vital|critical|important} for controlling morphology {during|throughout|in…

Confronting the {Challenging|Difficult} Asymmetric Addition of Vinyl Arene Pronucleophiles into Ketones: Ligand-Controlled Regiodivergent Processes {Through|Via|By means of|By way of} a Dearomatized Allyl-Cu Species

The selective reductive coupling of vinyl arenes and ketones represents a versatile {approach|method|strategy} for the {rapid|fast|speedy} {construction|building} of enantiomerically enriched tertiary alcohols. Herein, we demonstrate a CuH-catalyzed regiodivergent coupling of…