An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings
Nwat-MMGBSA is a variant of MM-PB/GBSA based on the inclusion of a number of explicit water molecules that are the closest to the ligand in each frame of a molecular dynamics trajectory. This method demonstrated improved correlations between calculated and experimental binding energies in both prote...
Main Authors: | Irene Maffucci, Xiao Hu, Valentina Fumagalli, Alessandro Contini |
---|---|
Format: | Article |
Language: | English |
Published: |
Frontiers Media S.A.
2018-03-01
|
Series: | Frontiers in Chemistry |
Subjects: | |
Online Access: | http://journal.frontiersin.org/article/10.3389/fchem.2018.00043/full |
Similar Items
-
Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors
by: Ying Fu, et al.
Published: (2020-08-01) -
Docking and MM study of non-structural protein (NS5) of Japanese Encephalitis Virus (JEV) with some derivatives of adenosyl
by: Rakesh Kumar Tiwari, et al.
Published: (2023-11-01) -
Diversifying the chloroquinoline scaffold against SARS-COV-2 main protease: Virtual screening approach using cross-docking, sitemap analysis and molecular dynamics simulation
by: Aissaoui Mohamed, et al.
Published: (2023-01-01) -
A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from <i>Xylopia vielana</i> Targeting B-Raf Kinase
by: Syed Shams ul Hassan, et al.
Published: (2022-01-01) -
In-silico study MM/GBSA binding free energy and molecular dynamics simulation of some designed remdesivir derivatives as the inhibitory potential of SARS-CoV-2 main protease
by: Maryam Abbasi, et al.
Published: (2024-01-01)