Utility of B-factors in protein science: interpreting rigidity, flexibility, and internal motion and engineering thermostability

Z Sun, Q Liu, G Qu, Y Feng, MT Reetz - Chemical reviews, 2019 - ACS Publications
The term B-factor, sometimes called the Debye–Waller factor, temperature factor, or atomic
displacement parameter, is used in protein crystallography to describe the attenuation of X …

Lectins

M Vijayan, N Chandra - Current opinion in structural biology, 1999 - Elsevier
Lectins—carbohydrate-binding proteins involved in a variety of recognition processes—
exhibit considerable structural diversity. Three new lectin folds and further elaborations of …

Overlooked electrolyte destabilization by manganese (II) in lithium-ion batteries

C Wang, L **ng, J Vatamanu, Z Chen, G Lan… - Nature …, 2019 - nature.com
Transition-metal dissolution from cathode materials, manganese in particular, has been held
responsible for severe capacity fading in lithium-ion batteries, with the deposition of the …

Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations

K Liu, E Watanabe, H Kokubo - Journal of computer-aided molecular …, 2017 - Springer
The binding mode prediction is of great importance to structure-based drug design. The
discrimination of various binding poses of ligand generated by docking is a great challenge …

Enzymatic β-elimination in natural product O- and C-glycoside deglycosylation

J Bitter, M Pfeiffer, AJE Borg, K Kuhlmann… - Nature …, 2023 - nature.com
Biological degradation of natural product glycosides involves, alongside hydrolysis, β-
elimination for glycosidic bond cleavage. Here, we discover an O-glycoside β-eliminase …

Base-pair resolution analysis of the effect of supercoiling on DNA flexibility and major groove recognition by triplex-forming oligonucleotides

ALB Pyne, A Noy, KHS Main… - Nature …, 2021 - nature.com
In the cell, DNA is arranged into highly-organised and topologically-constrained
(supercoiled) structures. It remains unclear how this supercoiling affects the detailed double …

Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents

G Raja, G Venkatesh, JS Al-Otaibi, P Vennila… - Journal of Molecular …, 2022 - Elsevier
Abstract A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …

Structural basis of the preferential binding for globo-series glycosphingolipids displayed by Pseudomonas aeruginosa lectin I

B Blanchard, A Nurisso, E Hollville, C Tetaud… - Journal of Molecular …, 2008 - Elsevier
The opportunistic pathogen Pseudomonas aeruginosa contains several carbohydrate-
binding proteins, among which is the P. aeruginosa lectin I (PA-IL), which displays affinity for …

Single-chain dimers from de novo immunoglobulins as robust scaffolds for multiple binding loops

J Roel-Touris, M Nadal, E Marcos - Nature communications, 2023 - nature.com
Antibody derivatives have sought to recapitulate the antigen binding properties of
antibodies, but with improved biophysical attributes convenient for therapeutic, diagnostic …

Incorporation of sensing modalities into de novo designed fluorescence-activating proteins

JC Klima, LA Doyle, JD Lee, M Rappleye… - Nature …, 2021 - nature.com
Through the efforts of many groups, a wide range of fluorescent protein reporters and
sensors based on green fluorescent protein and its relatives have been engineered in …