Apurba Bhattarai

Gaussian accelerated molecular dynamics: Principles and applications

Jinan Wang, Pablo Arantes, Apurba Bhattarai et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2021 · 292 citations · Full text

Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics

Yinglong Miao, Apurba Bhattarai, Jinan Wang · Journal of Chemical Theory and Computation · 2020 · 182 citations · Full text

Engineering, Ligand Binding Thermodynamics, Molecular Biology +22

Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia

Christopher J. Draper-Joyce, Rebecca F. Bhola, Jinan Wang et al. · Nature · 2021 · 152 citations · Full text

Molecular Pharmacology, Positive Allosteric Mechanisms, Molecular Physiology +12

Structural Basis for Binding of Allosteric Drug Leads in the Adenosine A1 Receptor

Yinglong Miao, Apurba Bhattarai, Thi Nguyen et al. · Scientific Reports · 2018 · 74 citations · Full text

GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling

N. Hung, Jinan Wang, Apurba Bhattarai et al. · Journal of Chemical Theory and Computation · 2022 · 62 citations · Full text