Results 271 to 280 of about 107,002 (300)

Simulation of Carbohydrates, from Molecular Docking to Dynamics in Water

2012
Modeling of carbohydrates is particularly challenging because of the variety of structures resulting for the high number of monosaccharides and possible linkages and also because of their intrinsic flexibility. The development of carbohydrate parameters for molecular modeling is still an active field.
Nicolas, Sapay, Alessandra, Nurisso, Anne, Imberty   +2 more
openaire   +2 more sources

Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods

Journal of Chemical Information and Modeling, 2014
Fast and accurate identification of active compounds is essential for effective use of virtual screening workflows. Here, we have compared the ligand-ranking efficiency of the linear interaction energy (LIE) method against standard docking approaches. Using a trypsin set of 1549 compounds, we performed 12,250 molecular dynamics simulations.
Lauro, G., Ferruz, N., Fulle, S., Harvey, M. J., Finn, P. W., De Fabritiis, G.   +5 more
openaire   +4 more sources

Molecular Dynamics Simulation and Docking of MUC1 O-Glycopeptide

Advances in computer performance and computational simulations allow increasing sophistication in applications in biological systems. Molecular dynamics (MD) simulations are especially suitable for studying conformation, dynamics, and interaction of flexible biomolecules such as free glycans and glycopeptides.
Ryoka, Kokubu, Shiho, Ohno, Noriyoshi, Manabe, Yoshiki, Yamaguchi   +3 more
openaire   +2 more sources

Molecular docking and molecular dynamics simulation

2022
Sakshi Singh, Qanita Bani Baker, Dev Bukhsh Singh   +2 more
openaire   +1 more source

Automated Ligand Design in Simulated Molecular Docking

The 2022 Conference on Artificial Life, 2022
Rob Maccallum, Geoff Nitschke
openaire   +1 more source

AI-ENHANCED MOLECULAR DOCKING AND DRUG BINDING SIMULATIONS

In recent years, the intersection of artificial intelligence (AI) and chemistry has sparked a profound transformation in molecular science. As we stand on the brink of a new era in scientific discovery, the application of AI technologies promises to revolutionize the way we understand, analyze, and manipulate chemical systems.
Khan, Arbaz, Kumar, Samit
openaire   +1 more source

Molecular Docking Simulation Based on CPU-GPU Heterogeneous Computing

2017
Receptor-ligand molecular docking aims to predict possible drug candidates for many diseases, and it requires a lot of computing cost. Shortening this time- consumption process will help pharmaceutical scientist to speed up drug development. In this paper, a parallel molecular docking simulation based on CPU-GPU heterogeneous computing is proposed ...
Jinyan Xu, Jianhua Li, Yining Cai
openaire   +1 more source

Designing Optimum Protein-Excipient Interactions using Molecular Docking Simulations

2014
Abstract As the market for protein drugs is constantly increasing, methods to ensure the stability of the final drug formulation are needed. The choice of excipient in the protein drug formulation can lower the probability of protein aggregation through interactions between the excipient and aggregation prone regions (hot spots) on the protein. The
Haider S. Tarar, Brock C. Roughton, Kyle V. Camarda   +2 more
openaire   +1 more source

Research advances of molecular docking and molecular dynamic simulation in recognizing interaction between muscle proteins and exogenous additives

Food Chemistry, 2023
Jinxuan Cao
exaly  

Deciphering the non-covalent binding patterns of three whey proteins with rosmarinic acid by multi-spectroscopic, molecular docking and molecular dynamics simulation approaches

Food Hydrocolloids, 2022
Yingcong Lu
exaly