Mechanism of RNA recognition by a Musashi RNA-binding protein

J Wang, L Lan, X Wu, L Xu, Y Miao - Current Research in Structural Biology, 2022 - Elsevier
The Musashi RNA-binding proteins (RBPs) regulate translation of target mRNAs and
maintenance of cell stemness and tumorigenesis. Musashi-1 (MSI1), long considered as an …

GLOW: A workflow integrating Gaussian-accelerated molecular dynamics and deep learning for free energy profiling

HN Do, J Wang, A Bhattarai, Y Miao - Journal of Chemical Theory …, 2022 - ACS Publications
We introduce a Gaussian-accelerated molecular dynamics (GaMD), deep learning (DL), and
free energy profiling workflow (GLOW) to predict molecular determinants and map free …

Protein–protein interaction-Gaussian accelerated molecular dynamics (PPI-GaMD): Characterization of protein binding thermodynamics and kinetics

J Wang, Y Miao - Journal of chemical theory and computation, 2022 - ACS Publications
Protein–protein interactions (PPIs) play key roles in many fundamental biological processes
such as cellular signaling and immune responses. However, it has proven challenging to …

Gaussian accelerated molecular dynamics in OpenMM

MM Copeland, HN Do, L Votapka, K Joshi… - The Journal of …, 2022 - ACS Publications
Gaussian accelerated molecular dynamics (GaMD) is a computational technique that
provides both unconstrained enhanced sampling and free energy calculations of …

PNC-27, a chimeric p53-penetratin peptide binds to HDM-2 in a p53 peptide-like structure, induces selective membrane-pore formation and leads to cancer cell lysis

E Sarafraz-Yazdi, S Mumin, D Cheung, D Fridman… - Biomedicines, 2022 - mdpi.com
PNC-27, a 32-residue peptide that contains an HDM-2 binding domain and a cell-
penetrating peptide (CPP) leader sequence kills cancer, but not normal, cells by binding to …