EventsMOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Event submissions
Published
with-doi10.3390/mol2net-07-12107 (registering DOI)
This submission belongs to the session 01. CHEMBIO.INFO-07: Cheminfo., Chemom., Comput. Chem. & Bioinfo. Congress München, GR-Cambridge, UK-Ch. Hill, USA, 2021. of the event MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Published date
26 Dec, 2021
Academic Editor
author-avatarHumbert G. Díaz
Citation
João Vitorino, Pedro Reis, Miguel Machuqueiro, PyBindE: Development of a Simple Python MM-PBSA Implementation for Estimating Protein-Protein and Protein-Ligand Binding Energies, in Proceedings of MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed., 25 January–30 December 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-07-12107
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PyBindE: Development of a Simple Python MM-PBSA Implementation for Estimating Protein-Protein and Protein-Ligand Binding Energies

João Vitorino 1
Pedro Reis 1
image
Miguel Machuqueiro 1
1. BioISI - Biosystems and Integrative Sciences Institute, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, Ed. C8, Lisboa, Portugal.
Abstract
Keywords
Binding
Energy
Electrostatics
Molecular Dynamics
forcefield
MD simulations
Protonation
Ligand parameterization