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List of works by Nanjie Deng

Alchemical Transfer Approach to Absolute Binding Free Energy Estimation

scientific article published on 13 May 2021

Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites

scientific article published on 09 March 2020

Computational Design of Small Molecular Modulators of Protein-Protein Interactions with a Novel Thermodynamic Cycle: Allosteric Inhibitors of HIV-1 Integrase

scientific article published on 26 November 2020

Indenoisoquinoline Topoisomerase Inhibitors Strongly Bind and Stabilize the MYC Promoter G-Quadruplex and Downregulate MYC

scientific article published on 08 July 2019

Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

scientific article

Resolving the Ligand-Binding Specificity in c-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment

scientific article published on 31 October 2017

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

scientific article published on 15 April 2021

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