Results 31 to 40 of about 629,692 (340)

The ClusPro web server for protein-protein docking

Nature Protocols, 2017
The ClusPro server (https://cluspro.org) is a widely used tool for protein–protein docking. The server provides a simple home page for basic use, requiring only two files in Protein Data Bank (PDB) format.
D. Kozakov, D. Hall, B. Xia, Kathryn A. Porter, D. Padhorny, C. Yueh, Dmitri Beglov, S. Vajda   +7 more
semanticscholar   +1 more source

Potential of Epidermal Growth Factor-like Peptide from the Sea Cucumber Stichopus horrens to Increase the Growth of Human Cells: In Silico Molecular Docking Approach

Marine Drugs, 2022
The sea cucumber is prominent as a traditional remedy among Asians for wound healing due to its high capacity for regeneration after expulsion of its internal organs.
Nur Shazwani Mohd Pilus, Azira Muhamad, Muhammad Ashraf Shahidan, Nurul Yuziana Mohd Yusof   +3 more
doaj   +1 more source

Research on the Motion and Dynamic Characteristics of the Hose-and-Drogue System under Bow Wave

Aerospace, 2023
To study the hose-and-drogue system’s motion under bow waves, this paper established a dynamic model of the hose-and-drogue system based on the multibody dynamics theory and the rigid ball-and-rod model.
Chunjie Zheng, Haitao Wang, Lanxiang Hu, Yuanli Cai   +3 more
doaj   +1 more source

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.

Journal of Medicinal Chemistry, 2006
A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol.
R. Friesner, R. Murphy, Matthew P. Repasky, L. Frye, J. Greenwood, T. Halgren, P. Sanschagrin, Daniel T Mainz   +7 more
semanticscholar   +1 more source

Design, Synthesis, and Pharmacological Evaluation of Novel Quinolone Aryl Sulfonamide Derivatives as Potent GPR55 Antagonists

Proceedings, 2019
Docking studies of identified GPR55 ligands using a GPR55 inactive state model allow rationalizing key structural features involved in ligand–receptor binding.
Paula Morales, Laura Figuerola-Asencio, Dow H. Hurst, Pingwei Zhao, Mary E. Abood, Patricia H. Reggio, Nadine Jagerovic   +6 more
doaj   +1 more source

Characterization of Monoclonal Antibody–Protein Antigen Complexes Using Small-Angle Scattering and Molecular Modeling

Antibodies, 2017
The determination of monoclonal antibody interactions with protein antigens in solution can lead to important insights guiding physical characterization and molecular engineering of therapeutic targets.
Maria Monica Castellanos, James A. Snyder, Melody Lee, Srinivas Chakravarthy, Nicholas J. Clark, Arnold McAuley, Joseph E. Curtis   +6 more
doaj   +1 more source

Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides.

Journal of Agricultural and Food Chemistry, 2022
In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon, J. Aguilar-Toalá, A. Liceaga   +2 more
semanticscholar   +1 more source

Syzygium aromaticum Extracts as a Potential Antibacterial Inhibitors against Clinical Isolates of Acinetobacter baumannii: An In-Silico-Supported In-Vitro Study

Antibiotics, 2021
Imipenem is the most efficient antibiotic against Acinetobacter baumannii infection, but new research has shown that the organism has also developed resistance to this agent. A.
Abdelhamed Mahmoud, Magdy M. Afifi, Fareed El Shenawy, Wesam Salem, Basem H. Elesawy   +4 more
doaj   +1 more source

Computational protein-ligand docking and virtual drug screening with the AutoDock suite

Nature Protocols, 2016
Computational docking can be used to predict bound conformations and free energies of binding for small-molecule ligands to macromolecular targets. Docking is widely used for the study of biomolecular interactions and mechanisms, and it is applied to ...
Stefano Forli, R. Huey, Michael E. Pique, M. Sanner, D. Goodsell, A. Olson   +5 more
semanticscholar   +1 more source

Synthesis, Enantiomeric Resolution and Biological Evaluation of HIV Capsid Inhibition Activity for Racemic, (S)- and (R)-PF74

Molecules, 2021
PF74 is a capsid-targeting inhibitor of HIV replication that effectively perturbs the highly sensitive viral uncoating process. A lack of information regarding the optical purity (enantiomeric excess) of the single stereogenic centre of PF74 has resulted
Stuart Ruddell, Elena Sugrue, Sarah Memarzadeh, Lorna Mae Hellam, Sam J. Wilson, David J. France   +5 more
doaj   +1 more source