Polylactide (PLA) and poly[(butylene succinate)-co-adipate] (PBSA) were reacted by being blended in a batch mixer in the presence of a chain extender, triphenyl phosphite (TPP), and two different types of organically modified clays—a montmorillonite clay (C20A) and a synthetic mica (MEE)—to enhance the thermal stability, impact toughness, and barrier properties of the PLA. An accelerated increa...

A major uncertainty in binding free energy estimates for protein-ligand complexes by methods such as MM-PB(GB)SA or docking scores results from neglecting or approximating changes in the configurational entropies (ΔSconfig.) of the solutes. In MM/PB(GB)SA-type calculations, ΔSconfig. has usually been estimated in the rigid rotor, harmonic oscillator approximation. Here, we present the developme...

Recently, the combination of state-of-the-art molecular mechanical force fields with continuum solvation models enables us to make relatively accurate predictions of both structures and free energies for macromolecules from molecular dynamics trajectories. The first part of this review is focused on the history and basic theory of free energy calculations based on physically effective energy fu...

Protein-protein interactions mediated by phosphotyrosine binding (PTB) domains play a crucial role in various cellular processes. In order to understand the structural basis of substrate recognition by PTB domains, multiple explicit solvent atomistic simulations of 100ns duration have been carried out on 6 PTB-peptide complexes with known binding affinities. MM/PBSA binding energy values calcul...

ND1 subunit possesses the majority of inhibitor binding domain human mitochondrial respiratory complex I. This is an attractive target for search new inhibitors that seek dysfunction. It known, from in vitro experiments, some metabolites Annona muricata called acetogenins have important biological activities, such as anticancer, antiparasitic, and insecticide. Previous studies propose inhibitor...

Abstract Background Bio-based and biodegradable plastics are considered as of the future owing to their ability decompose under various environmental conditions. However, effects on soil microbiome poorly characterised. In this study, we aimed investigate an important bio-based plastic, polybutylene succinate-co-adipate (PBSA), microbial diversity community composition using high-resolution mol...

Abstract Bio-based and biodegradable plastics such as mulching films are widely used in agricultural field sites. However, there limited studies of their impact on plant development health even though an important soil-borne pathogen F . solani has been reported to associate with various types bio-based plastics, especially polybutylene succinate-co-adipate (PBSA). To evaluate the influence PBS...