Nan-Jie Deng

According to our database, Nan-Jie Deng authored at least 7 papers between 2013 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2022

Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid.

Qinfang Sun, Avik Biswas, R. S. K. Vijayan, Pierrick Craveur, Stefano Forli, Arthur J. Olson, Andres Emanuelli Castaner, Karen Kirby, Stefan G. Sarafianos, Nan-Jie Deng, Ronald M. Levy

J. Comput. Aided Mol. Des., 2022

2020

Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses.

Yoshitake Sakae, Bin W. Zhang, Ronald M. Levy, Nan-Jie Deng

J. Comput. Chem., 2020

2017

Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

Robert C. Harris, Nan-Jie Deng, Ronald M. Levy, Ryosuke Ishizuka, Nobuyuki Matubayasi

J. Comput. Chem., 2017

2016

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

Nan-Jie Deng, William F. Flynn, Junchao Xia, R. S. K. Vijayan, Baofeng Zhang, Peng He, Ahmet Mentes, Emilio Gallicchio, Ronald M. Levy

J. Comput. Aided Mol. Des., 2016

2014

Blind prediction of HIV integrase binding from the SAMPL4 challenge.

David L. Mobley, Shuai Liu, Nathan M. Lim, Karisa L. Wymer, Alexander L. Perryman, Stefano Forli, Nan-Jie Deng, Justin Su, Kim Branson, Arthur J. Olson

J. Comput. Aided Mol. Des., 2014

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.

Emilio Gallicchio, Nan-Jie Deng, Peng He, Lauren Wickstrom, Alexander L. Perryman, Daniel N. Santiago, Stefano Forli, Arthur J. Olson, Ronald M. Levy

J. Comput. Aided Mol. Des., 2014

2013

A framework for flexible and scalable replica-exchange on production distributed CI.

Brian K. Radak, Tai-Sung Lee, Peng He, Melissa Romanus, Ole Weidner, Wei Dai, Emilio Gallicchio, Nan-Jie Deng, Darrin M. York, Ronald M. Levy, Shantenu Jha

Proceedings of the Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013