Results 11 to 20 of about 6,542,741 (296)

GPU-Accelerated Algorithm Optimization for Molecular Dynamics Simulation of Crystalline Silicon [PDF]

Jisuanji gongcheng, 2023
Molecular Dynamics(MD) is one of the main methods used to study the thermodynamic properties of silicon nano-films;however, these studies have problems such as processing massive amounts of data, computational intensity, and complex interatomic ...
LIN Lin, ZHU Aiqi, ZHAO Mingcan, ZHANG Shuai, YE Yanhao, XU Ji, HAN Lin, ZHAO Rongcai, HOU Chaofeng
doaj   +1 more source

Large scale MD simulations of nucleation [PDF]

AIP Conference Proceedings, 2013
We present preliminary results from large scale molecular dynamics (MD) simulations of homogenous vapor to liquid nucleation. The simulations contain between one and eight billion Lennard-Jones atoms and were run for up to 56 million time-steps. The large particle numbers (over 104 times larger than previous simulations, see e.g.
Diemand Juerg, Angelil Raymond, Tanaka Kyoko K., Tanaka Hidekazu   +3 more
openaire   +3 more sources

CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses

Computational and Structural Biotechnology Journal, 2023
Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular studies to investigate the dynamics, energetics, and interactions of a wide range of biological systems at the atomic level.
Abeeb Abiodun Yekeen, Olanrewaju Ayodeji Durojaye, Mukhtar Oluwaseun Idris, Hamdalat Folake Muritala, Rotimi Olusanya Arise   +4 more
doaj   +1 more source

Effect of HFO Refrigerants on Lubrication Characteristics (Part 2)

Tribology Online, 2023
Following the previous paper focusing on tribological properties of hydrofluoroolefin (HFO) refrigerant, the adsorption behavior of refrigerants on the nascent iron surface was investigated experimentally and the adsorption structure, adsorption energy ...
Yuji Shitara, Tasuku Onodera, Shigeyuki Mori   +2 more
doaj   +1 more source

Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease

Frontiers in Chemistry, 2021
The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), raised global health and economic concerns.
C. Selvaraj, Umesh Panwar, Dhurvas Chandrasekaran Dinesh, E. Bouřa, Poonam Singh, V. Dubey, S. Singh   +6 more
semanticscholar   +1 more source

In silico approach to understand epigenetics of POTEE in ovarian cancer

Journal of Integrative Bioinformatics, 2021
Ovarian cancer is the third leading cause of cancer-related deaths in India. Epigenetics mechanisms seemingly plays an important role in ovarian cancer.
Qazi Sahar, Raza Khalid
doaj   +1 more source

DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CLpro) of SARS-CoV-2

Journal of Molecular Structure, 2021
As per date, around 20 million COVID-19 cases reported from across the globe due to a tiny 125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable impact on our world.
P. Yadav, M. Rana, Papia Chowdhury
semanticscholar   +1 more source

Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies

Molecules, 2020
Serum and glucocorticoid-regulated kinase 1 (SGK1) is a serine/threonine kinase that works under acute transcriptional control by several stimuli, including serum and glucocorticoids.
Taj Mohammad, Shiza Siddiqui, Anas Shamsi, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Faizan Ahmad, Md. Imtaiyaz Hassan   +7 more
doaj   +1 more source

Potential inhibitory activity of phytoconstituents against black fungus: In silico ADMET, molecular docking and MD simulation studies

Computational Toxicology, 2022
Mucormycosis or “black fungus” has been currently observed in India, as a secondary infection in COVID-19 infected patients in the post-COVID-stage. Fungus is an uncommon opportunistic infection that affects people who have a weak immune system.
Narmin Hamaamin Hussen, Aso Hameed Hasan, J. Jamalis, Sonam Shakya, S. Chander, H. Kharkwal, S. Murugesan, Virupaksha Ajit Bastikar, Pramodkumar Pyarelal Gupta   +8 more
semanticscholar   +1 more source

Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

Marine Drugs, 2021
Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo, Ai Zhong, Qu Wang, Tongyu Zheng   +3 more
semanticscholar   +1 more source