Cargando…

Comparative Analysis of Electrostatic Models for Ligand Docking

The precise modeling of molecular interactions remains an important goal among molecular modeling techniques. Some of the challenges in the field include the precise definition of a Hamiltonian for biomolecular systems, together with precise parameters derived from Molecular Mechanics Force Fields,...

Descripción completa

Detalles Bibliográficos
Autores principales:	Sartori, Geraldo Rodrigues, Nascimento, Alessandro S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2019
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6624376/ https://www.ncbi.nlm.nih.gov/pubmed/31334248 http://dx.doi.org/10.3389/fmolb.2019.00052

Ejemplares similares

ReverseDock: a web server for blind docking of a single ligand to multiple protein targets using AutoDock Vina
por: Krause, Fabian, et al.
Publicado: (2023)

Modeling Electrostatic Force in Protein-Protein Recognition
por: Shashikala, H. B. Mihiri, et al.
Publicado: (2019)

Dithiocarbazate ligands and their Ni(II) complexes with potential biological activity: Structural, antitumor and molecular docking study
por: Cavalcante, Cássia de Q. O., et al.
Publicado: (2023)

Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations
por: Souza, Paulo C. T., et al.
Publicado: (2021)

SeamDock: An Interactive and Collaborative Online Docking Resource to Assist Small Compound Molecular Docking
por: Murail, Samuel, et al.
Publicado: (2021)

Electronic Couplings and Electrostatic Interactions Behind the Light Absorption of Retinal Proteins
por: Fujimoto, Kazuhiro J.
Publicado: (2021)

Actin Bundle Nanomechanics and Organization Are Modulated by Macromolecular Crowding and Electrostatic Interactions
por: Castaneda, Nicholas, et al.
Publicado: (2021)

Electrostatic interactions mediate the nucleation and growth of a bacterial functional amyloid
por: Bhoite, Sujeet S., et al.
Publicado: (2023)

Protein Docking Model Evaluation by Graph Neural Networks
por: Wang, Xiao, et al.
Publicado: (2021)

Editorial: Advances in Molecular Docking and Structure-Based Modelling
por: Rebehmed, Joseph, et al.
Publicado: (2022)

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules
por: Sha, Congzhou M., et al.
Publicado: (2022)

MutDock: A computational docking approach for fixed-backbone protein scaffold design
por: Chauhan, Varun M., et al.
Publicado: (2022)

Role of Electrostatic Hotspots in the Selectivity of Complement Control Proteins Toward Human and Bovine Complement Inhibition
por: Narkhede, Yogesh B., et al.
Publicado: (2021)

pyDockDNA: A new web server for energy-based protein-DNA docking and scoring
por: Rodríguez-Lumbreras, Luis Angel, et al.
Publicado: (2022)

Computational Study on DNA Repair: The Roles of Electrostatic Interactions Between Uracil-DNA Glycosylase (UDG) and DNA
por: Xie, Yixin, et al.
Publicado: (2021)

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models
por: Parks, Conor, et al.
Publicado: (2020)

Residue-Level Contact Reveals Modular Domain Interactions of PICK1 Are Driven by Both Electrostatic and Hydrophobic Forces
por: Stevens, Amy O., et al.
Publicado: (2021)

Molecular Modeling of ABHD5 Structure and Ligand Recognition
por: Shahoei, Rezvan, et al.
Publicado: (2022)

Improved Modeling of Peptide-Protein Binding Through Global Docking and Accelerated Molecular Dynamics Simulations
por: Wang, Jinan, et al.
Publicado: (2019)

Insights from DOCK2 in cell function and pathophysiology
por: Ji, Lulin, et al.
Publicado: (2022)

Homology modeling, virtual screening, molecular docking, and dynamics studies for discovering Staphylococcus epidermidis FtsZ inhibitors
por: Vemula, Divya, et al.
Publicado: (2023)

3D- and 2D-QSAR models’ study and molecular docking of novel nitrogen-mustard compounds for osteosarcoma
por: Zhuo, Wenkun, et al.
Publicado: (2023)

Molecular Mingling: Multimodal Predictions of Ligand Promiscuity in Pentameric Ligand-Gated Ion Channels
por: Koniuszewski, Filip, et al.
Publicado: (2022)

RL-MLZerD: Multimeric protein docking using reinforcement learning
por: Aderinwale, Tunde, et al.
Publicado: (2022)

Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery
por: McKay, Kyle, et al.
Publicado: (2022)

Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors
por: Poola, Anushka A., et al.
Publicado: (2023)

Computational Analysis of Residue-Specific Binding Free Energies of Androgen Receptor to Ligands
por: Shao, Guangfeng, et al.
Publicado: (2021)

Statistical Analysis of Protein-Ligand Interaction Patterns in Nuclear Receptor RORγ
por: Pham, Bill, et al.
Publicado: (2022)

Determining Complex Structures using Docking Method with Single Particle Scattering Data
por: Wang, Hongxiao, et al.
Publicado: (2017)

Interplay Between Receptor-Ligand Binding and Lipid Domain Formation Depends on the Mobility of Ligands in Cell-Substrate Adhesion
por: Li, Long, et al.
Publicado: (2021)

dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking
por: Spiliotopoulos, Dimitrios, et al.
Publicado: (2016)

Evaluation of CONSRANK-Like Scoring Functions for Rescoring Ensembles of Protein–Protein Docking Poses
por: Launay, Guillaume, et al.
Publicado: (2020)

LZerD Protein-Protein Docking Webserver Enhanced With de novo Structure Prediction
por: Christoffer, Charles, et al.
Publicado: (2021)

Peptide Based Inhibitors of Protein Binding to the Mitogen-Activated Protein Kinase Docking Groove
por: Alexa, Anita, et al.
Publicado: (2021)

Synthesis, Molecular Docking Analysis and in Vitro Biological Evaluation of Some New Heterocyclic Scaffolds-Based Indole Moiety as Possible Antimicrobial Agents
por: Hassan, Entesar A., et al.
Publicado: (2022)

MD Simulations on a Well-Built Docking Model Reveal Fine Mechanical Stability and Force-Dependent Dissociation of Mac-1/GPIbα Complex
por: Jiang, Xiaoyan, et al.
Publicado: (2021)

Two-dimensional measurements of receptor-ligand interactions
por: Zheng, Songjie, et al.
Publicado: (2023)

Exploring rigid-backbone protein docking in biologics discovery: a test using the DARPin scaffold
por: Gaudreault, Francis, et al.
Publicado: (2023)

Using Global Analysis to Extend the Accuracy and Precision of Binding Measurements with T cell Receptors and Their Peptide/MHC Ligands
por: Blevins, Sydney J., et al.
Publicado: (2017)

Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint
por: Caputo, Alessandro T., et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_f6bi344768j89q5b8kj4ba6t1q