Results 281 to 290 of about 6,028,998 (307)

Molecular docking and molecular dynamics simulation

2022
Sakshi Singh, Qanita Bani Baker, Dev Bukhsh Singh   +2 more
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   +2 more sources

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

Food Chemistry, 2023
Guofeng Jin, Jinxuan Cao, Fang Geng
exaly  

Automated Ligand Design in Simulated Molecular Docking

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

Discovery of GABA Aminotransferase Inhibitors via Molecular Docking, Molecular Dynamic Simulation, and Biological Evaluation

International Journal of Molecular Sciences, 2023
Won Sun Park, Yuno Lee, Jin-Hee Han
exaly  

Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

Molecules, 2022
Surender Singh, Shaban Ahmad, Sahar Qazi   +2 more
exaly  

Molecular docking and molecular dynamics simulation approach to screen natural compounds for inhibition of Xanthomonas oryzae pv. Oryzae by targeting peptide deformylase

Journal of Biomolecular Structure and Dynamics, 2021
Veena Pande, Subhash Chandra, Tushar Joshi   +2 more
exaly  

Unraveling the Role of Scutellaria baicalensis for the Treatment of Breast Cancer Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

International Journal of Molecular Sciences, 2023
Yao Sun, Yanqi Jiao
exaly  

IPS Journal of Molecular Docking Simulations

2022
openaire   +1 more source

Molecular docking study and molecular dynamic simulation of human cyclooxygenase-2 (COX-2) with selected eutypoids

Journal of Biomolecular Structure and Dynamics, 2022
Amal Maurady, Britel Mohammed Reda
exaly