Molecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target—for example, a p
Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies Miguel A. Soler1, Ario de Marco2 & Sara Fortuna1,2 Nanobodies (VHHs) have proved to be valuable substitutes of conventional antibodies for molecular ...
Its theoretical three-dimensional structure was predicted by homology modelling, and the protein was subjected to ligand screening with monosaccharides, oligosaccharides and complex N-glycans by molecular docking. Stability and binding of the lectin with α-methyl-d-mannoside were assessed by molecular ...
However, the molecular and structural features of metabolite transport and selectivity remain elusive for OEP21, as well as the entire OEP channel family. Fig. 1: OEP21 is a highly positively charged β-barrel porin in the OE membrane. a, TP transport across the IE and OE membranes by the...
Spurred by interest from the crystal structures, we conducted biochemical assays and molecular docking that redefine MsuD as a small- to medium-chain alkanesulfonate monooxygenase. Functional mutations verify the sulfonate-binding site and reveal the critical importance of the protein C terminus for ...
The structure of ice. Order, regularity and symmetry attract admiration in art, architecture and in the natural world. Of course, disorder and chaos characterise many types of physical entities; and the second law of thermodynamics formulates in precise and quantitative terms the evolution of all ...
Asnapshot of the state of the artcomes from the Google Quantum AI team. Their recently introduced Willow superconducting processor has improved transmon lifetimes, measurement errors, and leakage correctioncompared to its predecessor Sycamore. With it they can perform millions of rounds of surface-code...
www.nature.com/scientificreports OPEN Toxicity mechanisms of aflatoxin M1 assisted with molecular docking and the toxicity‑limiting role of trans‑resveratrol İlknur Güç1, Emine Yalçin1, Kültiğin Çavuşoğlu1* & Ali Acar2 In this study, AFM1 ...
This study provides a detailed state-of-the-art review focusing on the existing transformation and linearization techniques that have been used for solving optimization models with non-linear terms within the objective functions and/or constraint sets. The existing transformation approaches are analyzed ...
Artist Lisa Pettibone describes the creation of that piece and the value of combining art and science.Monday, April 1, 2024 Strategic implications of China winning the space rescue race (part 1) As human activities grow in space, there will be requirements to rescue personnel just as on Earth...