G Basu, Y Sudo, L Berliner, K Shaitan, D Hall - Biophysical Reviews, 2023 - Springer
This commentary article represents the latest edition of the Biophysical Reviews 'Editors' Roundup'Series—a platform made available to the editorial board members of any journal …
DT Truong, K Ho, DQH Pham, M Chwastyk… - Scientific Reports, 2024 - nature.com
To ensure that an external force can break the interaction between a protein and a ligand, the steered molecular dynamics simulation requires a harmonic restrained potential applied …
AV Marquardt, M Farshad… - Journal of Chemical Theory …, 2024 - ACS Publications
Host–guest interactions are important to the design of pharmaceuticals and, more broadly, to soft materials as they can enable targeted, strong, and specific interactions between …
Z Yang, N Zhou, X Jiang, L Wang - Journal of Chemical …, 2023 - ACS Publications
Trichothecenes are highly toxic mycotoxins produced by Fusarium fungi, while TRI101/201 family enzymes play a crucial role in detoxification through acetylation. Studies on the …
Noncanonical nucleic acid structures, which play crucial roles in a variety of biological processes, deserve in-depth investigations. Molecular Dynamics (MD) simulations have …