Jinan Wang

This paper introduces GaMD-TI, a method combining Gaussian accelerated MD with TI to improve free energy calculations by enhancing conformational sampling in alchemical transformations.

This paper reports the cryo-EM structure of the M4 mAChR bound to MK-97 and acetylcholine, revealing how MK-97's binding mode improves PAM activity through distributed interactions.

The paper presents a cryo-EM structure of the M5 mAChR with a novel allosteric binding site identified through mutagenesis, pharmacology, and simulations.

The paper resolves the structure of an intermediate GPCR-G protein complex and shows it initiates nucleotide exchange without progressing to the fully activated state, providing insights into GPCR signaling complexity.

LiGaMD3 improves prediction of binding thermodynamics and kinetics for small molecules and flexible peptides by enhancing sampling efficiency through triple boosts in energy terms.

This study investigates ligand dissociation from the SARS-CoV-2 spike glycoprotein using simulations, revealing two unbinding pathways and key residues involved in ligand binding and ACE2 interaction.

This study uses deep learning and simulations to reveal dynamic allostery mechanisms in GPCRs, showing modulators restrict conformational space and enhance selectivity.

This study uses accelerated molecular simulations to reveal the dynamic mechanism of specific GPCR-G protein coupling, showing that residue interactions at the protein interface determine coupling specificity.