Enhanced-sampling simulations for the estimation of ligand binding kinetics: current status and perspective
The dissociation rate (k off) associated with ligand unbinding events from proteins is a
parameter of fundamental importance in drug design. Here we review recent major …
parameter of fundamental importance in drug design. Here we review recent major …
Advances in computational methods for ligand binding kinetics
Binding kinetic parameters can be correlated with drug efficacy, which in recent years led to
the development of various computational methods for predicting binding kinetic rates and …
the development of various computational methods for predicting binding kinetic rates and …
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design
L Wang, Q Zhang, HHY Tong, X Yao… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Potassium (K+) channels play vital roles in various physiological functions, including
regulating K+ flow in cell membranes, impacting nervous system signal transduction …
regulating K+ flow in cell membranes, impacting nervous system signal transduction …
Myofilament-associated proteins with intrinsic disorder (MAPIDs) and their resolution by computational modeling
The cardiac sarcomere is a cellular structure in the heart that enables muscle cells to
contract. Dozens of proteins belong to the cardiac sarcomere, which work in tandem to …
contract. Dozens of proteins belong to the cardiac sarcomere, which work in tandem to …
Why insulin aspart and insulin degludec exhibit distinct release mechanisms
ZL Li, YH Feng, J Jiao, XY Ju, L Yu, GL Zhang… - AIChE …, 2025 - Wiley Online Library
Exploring the molecular mechanisms underlying insulin analogs is important for protein
engineering to design innovative drug proteins. Insulin aspart (IAsp) and insulin degludec …
engineering to design innovative drug proteins. Insulin aspart (IAsp) and insulin degludec …
Recent advances in computational methods for studying ligand binding kinetics
F Sohraby, A Nunes-Alves - arxiv preprint arxiv:2209.12537, 2022 - arxiv.org
Binding kinetic parameters can be correlated with drug efficacy, which led to the
development of various computational methods for predicting binding kinetic rates and …
development of various computational methods for predicting binding kinetic rates and …
Statistical criteria for quantitative prediction of protein-ligand dissociation rate using all-atom Molecular Dynamics
We have recently demonstrated [J. Chem. Phys. Lett. 12 (2021) 10631] that a proper
modification of the Kramers reaction rate model can be used for quantitative estimation of …
modification of the Kramers reaction rate model can be used for quantitative estimation of …