Showing results (21-30 of 34) with videos related to
Sort By:
Pageof 4
Journal of Chemical Theory and Computation|April 8, 2021
Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation TheoryLieyang Chen, Anthony Cruz, Daniel R Roe, et al.Molecules (Basel, Switzerland)|April 24, 2019
Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR ExperimentsNanjie Deng, Junchao Xia, Lauren Wickstrom, et al.Journal of Molecular Recognition : JMR|August 11, 2015
Parameterization of an effective potential for protein-ligand binding from host-guest affinity dataLauren Wickstrom, Nanjie Deng, Peng He, et al.Protein Science : a Publication of the Protein Society|August 10, 2016
Allosteric HIV-1 integrase inhibitors promote aberrant protein multimerization by directly mediating inter-subunit interactions: Structural and thermodynamic modeling studiesNanjie Deng, Ashley Hoyte, Yara E Mansour, et al.Journal of Computer-Aided Molecular Design|February 8, 2014
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challengeEmilio Gallicchio, Nanjie Deng, Peng He, et al.Journal of Computer-Aided Molecular Design|August 27, 2016
Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015Nanjie Deng, William F Flynn, Junchao Xia, et al.Journal of Computer-Aided Molecular Design|March 6, 2014
Blind prediction of HIV integrase binding from the SAMPL4 challengeDavid L Mobley, Shuai Liu, Nathan M Lim, et al.The Journal of Physical Chemistry. B|September 6, 2014
Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV proteaseNanjie Deng, Stefano Forli, Peng He, et al.Journal of Computer-Aided Molecular Design|March 9, 2022
Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsidQinfang Sun, Avik Biswas, R S K Vijayan, et al.Retrovirology|November 26, 2014
The mechanism of H171T resistance reveals the importance of Nδ-protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integraseAlison Slaughter, Kellie A Jurado, Nanjie Deng, et al.Pageof 4