Results 281 to 290 of about 77,593 (305)

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

Automated Ligand Design in Simulated Molecular Docking

The 2022 Conference on Artificial Life, 2022
Rob Maccallum, Geoff Nitschke
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
Yuemei Zhang, Jinpeng Wang, Wendi Teng   +2 more
exaly  

Pharmacophore model, docking, QSAR, and molecular dynamics simulation studies of substituted cyclic imides and herbal medicines as COX-2 inhibitors

Heliyon, 2021
Nathalie Moussa, Ahmad Hassan, Sajjad Gharaghani   +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
Tushar Joshi, Subhash Chandra, Veena Pande   +2 more
exaly  

A combined molecular docking and molecular dynamics simulation approach to probing the host–guest interactions of Ataluren with natural and modified cyclodextrins

Molecular Simulation, 2022
Farhad Bayat, Seyed Saïed Homami, Amirhossein Monzavi   +2 more
exaly  

Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches

Food Hydrocolloids, 2020
Fuchao Zhan, Wenya Xie, Xiao Zhu
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
exaly  

Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

Journal of Molecular Structure, 2021
Nabajyoti Baildya, Abdul Ashik Khan, Narendra Nath Ghosh   +2 more
exaly