Large scale relative protein ligand binding affinities using non-equilibrium alchemy 论文

2019Chemical Science引用 294顶会

Protein Structure and DynamicsComputational Drug Discovery MethodsGene Regulatory Network Analysis

Protein Structure and Dynamics Computational Drug Discovery Methods Gene Regulatory Network Analysis

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. For the first time, a setup is presented for overall high precision and high accuracy relative protein-ligand alchemical free energy calculations based on open-source software.

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Bert L. de Groot

Gary Tresadern

Herman van Vlijmen

Daniel Seeliger

Large scale relative protein ligand binding affinities using non-equilibrium alchemy 论文

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