Applications of Molecular Docking and Molecular Dynamics on the Inhibition of Quorum Sensing SystemsOwing to the evolution of resistant cells using standard antimicrobial methods, it is necessary for us to find alternative strategies to block the attack without exerting pressures on their duplicated ...
Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity o... SY Huang,X Zou - 《International Journal of Molecular Sciences》 被引量: 240发表: 2010年 Molecular Modeling: Basic Principles and Applic...
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking. Bioinformatics. 2010;26(9):1169-75. doi:... CE Hsieh,GS Chen,JS Yeh,... - IEEE 被引量: 7发表: 2017年 A machine learning approach towards the prediction of protein–ligand bindin...
In this regard, the identification of the redox state of the phytochemical (phenolic form vs. quinone) and the performance of molecular docking studies are highly valuable to understand the chemistry involved in the antioxidant protection of plant phenolics on muscle proteins. Further information on ...
The drug discovery process has been profoundly changed recently by the adoption of computational methods helping the design of new drug candidates more rap... V Zoete,A Grosdidier,O Michielin - 《Journal of Cellular & Molecular Medicine》 被引量: 207发表: 2009年 Ligand Docking and Structure-ba...
Three-dimensional molecular structure is fundamental in drug design and discovery, docking, and chemical function identification. The enumeration of the fe... T Nikitopoulos,ΘεδωροΝικητπουλο 被引量: 0发表: 0年 Carrier Method for the General Evaluation and Control of Pose, M...
While compu- tational approaches (such as density functional theory, molecular dynamics, Monte Carlo, phase-field, finite elements) are much faster and cheaper than experiments, they are still limited by length and time scale constraints, which in turn limits their respective domains of ...
This paper reviews the current status of Molecular Dynamics methods, and some of its most recent and interesting applications in the field of Drug Design and Discovery. 展开 关键词: Molecular dynamics, drug design, docking, drug-receptor complexes ...
Zhang et al.87recently used Glide,88a molecular docking program, to benchmark the performance of virtual screening towards 28 common drug targets, each with a known experimental structure and an AF2 structure. The AF2 structures show comparable performance with experimental structures in terms of the...
Molecular Structure, Spectroscopic, Frontier Molecular Orbital Analysis, Molecular Docking Studies, andIn VitroDNA-Binding Studies of Osmium(II)-Cymene Complexes with Aryl Phosphine and Aryl Phosphonium Assemblies Kgaugelo C. Tapala,Nqobile G. Ndlangamandla,Mpho P. Ngoepe,Hadley S. Clayton ...