Amino Acid Analogue-Conjugated BN Nanomaterials in a Solvated Phase: First Principles Study of Topology-Dependent Interactions with a Monolayer and a (5,0) Nanotube.

ABSTRACT: Using density functional theory and an implicit solvation model, the relationship between the topology of boron nitride (BN) nanomaterials and the protonated/deprotonated states of amino acid analogues is investigated. In the solvated phase, the calculated results show distinct "physisorbed versus chemisorbed" conditions for the analogues of arginine (Arg)- and aspartic acid (Asp)-conjugated BN nanomaterials, including a monolayer (ML) and a small-diameter zigzag nanotube (NT). Such a distinction does not depend on the functional groups of amino acids but rather depends on the curvature-induced interactions associated with the tubular configuration. Arg and Asp interact with the BNML to form physisorbed complexes irrespective of the state of the amino acids in the solvated phase. For the N

SUBMITTER: Waters K 

PROVIDER: S-EPMC6641042 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature