Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
Bioinformatics approaches to discovering food-derived bioactive peptides: Reviews and perspectives
Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …
agricultural byproduct valorization and high-activity peptide screening. The introduction of …
Structure of SARS-CoV-2 membrane protein essential for virus assembly
Z Zhang, N Nomura, Y Muramoto, T Ekimoto… - Nature …, 2022 - nature.com
The coronavirus membrane protein (M) is the most abundant viral structural protein and
plays a central role in virus assembly and morphogenesis. However, the process of M …
plays a central role in virus assembly and morphogenesis. However, the process of M …
N501Y mutation of spike protein in SARS-CoV-2 strengthens its binding to receptor ACE2
SARS-CoV-2 has been spreading around the world for the past year. Recently, several
variants such as B. 1.1. 7 (alpha), B. 1.351 (beta), and P. 1 (gamma), which share a key …
variants such as B. 1.1. 7 (alpha), B. 1.351 (beta), and P. 1 (gamma), which share a key …
Nirmatrelvir-resistant SARS-CoV-2 variants with high fitness in an infectious cell culture system
Y Zhou, KA Gammeltoft, LA Ryberg, LV Pham… - Science …, 2022 - science.org
The oral protease inhibitor nirmatrelvir is of key importance for prevention of severe
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …
Characterization and engineering of a two-enzyme system for plastics depolymerization
Plastics pollution represents a global environmental crisis. In response, microbes are
evolving the capacity to utilize synthetic polymers as carbon and energy sources. Recently …
evolving the capacity to utilize synthetic polymers as carbon and energy sources. Recently …
Magnetic sensitivity of cryptochrome 4 from a migratory songbird
J Xu, LE Jarocha, T Zollitsch, M Konowalczyk… - Nature, 2021 - nature.com
Night-migratory songbirds are remarkably proficient navigators. Flying alone and often over
great distances, they use various directional cues including, crucially, a light-dependent …
great distances, they use various directional cues including, crucially, a light-dependent …
ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome
Vaccines derived from chimpanzee adenovirus Y25 (ChAdOx1), human adenovirus type 26
(HAdV-D26), and human adenovirus type 5 (HAdV-C5) are critical in combatting the severe …
(HAdV-D26), and human adenovirus type 5 (HAdV-C5) are critical in combatting the severe …
Structural basis of human ACE2 higher binding affinity to currently circulating Omicron SARS-CoV-2 sub-variants BA. 2 and BA. 1.1
L Li, H Liao, Y Meng, W Li, P Han, K Liu, Q Wang, D Li… - Cell, 2022 - cell.com
The currently circulating Omicron sub-variants are the SARS-CoV-2 strains with the highest
number of known mutations. Herein, we found that human angiotensin-converting enzyme 2 …
number of known mutations. Herein, we found that human angiotensin-converting enzyme 2 …
ff19SB: amino-acid-specific protein backbone parameters trained against quantum mechanics energy surfaces in solution
Molecular dynamics (MD) simulations have become increasingly popular in studying the
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …