Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters?

Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery

R Qian, J Xue, Y Xu, J Huang - Journal of Chemical Information …, 2024 - ACS Publications
Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …
被引用次数：1 相关文章 所有 3 个版本
[PDF] pnas.orgFull View

Predicting multiple conformations of ligand binding sites in proteins suggests that AlphaFold2 may remember too much

M Lazou, O Khan, T Nguyen, D Padhorny… - Proceedings of the …, 2024 - pnas.org
The goal of this paper is predicting the conformational distributions of ligand binding sites
using the AlphaFold2 (AF2) protein structure prediction program with stochastic …
相关文章 所有 2 个版本
[PDF] aps.org

Conditioned protein structure prediction

T Xie, Z Song, J Huang - PRX Life, 2024 - APS
Deep-learning-based protein structure prediction has facilitated major breakthroughs in
biological sciences. However, current methods struggle with alternative conformation …
被引用次数：4 相关文章 所有 2 个版本
[PDF] nih.govFree from Publisher

Modeling Alternative Conformational States of Pseudo-Symmetric Solute Carrier Transporters using Methods from Machine Learning

GVT Swapna, N Dube, MJ Roth, GT Montelione - bioRxiv, 2024 - pmc.ncbi.nlm.nih.gov
The Solute Carrier (SLC) superfamily of integral membrane proteins function to transport a
wide array of solutes across the plasma and organelle membranes. SLC proteins also …
相关文章 所有 3 个版本