Ensemble-Based Approaches Ensure Reliability and Reproducibility
It is increasingly widely recognized that ensemble-based approaches are required to
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations
C Champion, PH Hünenberger… - Journal of Chemical …, 2024 - ACS Publications
The majority of drug-like molecules contain at least one ionizable group, and many common
drug scaffolds are subject to tautomeric equilibria. Thus, these compounds are found in a …
drug scaffolds are subject to tautomeric equilibria. Thus, these compounds are found in a …
Molecular Insights into the Impact of Mutations on the Binding Affinity of Targeted Covalent Inhibitors of BTK
E Awoonor-Williams… - The Journal of Physical …, 2024 - ACS Publications
Targeted covalent inhibitors (TCIs) have witnessed a significant resurgence in recent years,
particularly in the kinase drug discovery field for treating diverse clinical indications. The …
particularly in the kinase drug discovery field for treating diverse clinical indications. The …
Automated Adaptive Absolute Binding Free Energy Calculations
Alchemical absolute binding free energy (ABFE) calculations have substantial potential in
drug discovery, but are often prohibitively computationally expensive. To unlock their …
drug discovery, but are often prohibitively computationally expensive. To unlock their …