Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pK(a) Calculations.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00807
Abstract: Correct protonation of titratable groups in biomolecules is crucial for their accurate description by molecular dynamics simulations. In the context of constant pH simulations, an additional protonation degree of freedom is introduced for each titratable… read more here.
Keywords: chemically coupled; three states; states model; constant simulations ... See more keywords
Chemically Coupled Interfacial Adhesion in Multimaterial Printing of Hydrogels and Elastomers.
Sign Up to like & getrecommendations! Published in 2020 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.0c07468
Abstract: Functional devices that use hydrogels as ionic conductors and elastomers as dielectrics have the advantage of being soft, stretchable, transparent, and biocompatible, making them ideal for biomedical applications. These devices are typically fabricated by manual… read more here.
Keywords: chemically coupled; adhesion; silane coupling; extrusion ... See more keywords