Results 51 to 60 of about 176,064 (165)

Network Pharmacology, Molecular Docking and Dynamics Simulation Reveal the Anti-Colitis Mechanism of Smilax glabra Roxb.

Clinical and Experimental Gastroenterology
Yuan Cui,1,2 Jingyi Hu,1 Yanan Li,1 Yiheng Tong,1 Hong Shen1 1Department of Gastroenterology, Jiangsu Province Hospital of Chinese Medicine, Affiliated Hospital of Nanjing University of Chinese Medicine, Nanjing, 210001, People’s Republic of China ...
Cui Y, Hu J, Li Y, Tong Y, Shen H
doaj  

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

BMC Chemistry
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI.
P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed   +7 more
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MELTING OF BINARY METAL NANOWIRES: MOLECULAR DYNAMICS SIMULATION

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019
In this paper a molecular-dynamic study of melting of binary metal nanowires with different initial composition and mesoscopic structure is carried out. For the Ni – Cu system it is shown that the melting temperature is significantly affected not only by
S.A. Vasilyev, A.Yu. Kartoshkin, M.V. Samsonov, E.V. Dyakova   +3 more
doaj   +1 more source

MDverse, shedding light on the dark matter of molecular dynamics simulations

eLife
The rise of open science and the absence of a global dedicated data repository for molecular dynamics (MD) simulations has led to the accumulation of MD files in generalist data repositories, constituting the dark matter of MD — data that is technically ...
Johanna KS Tiemann, Magdalena Szczuka, Lisa Bouarroudj, Mohamed Oussaren, Steven Garcia, Rebecca J Howard, Lucie Delemotte, Erik Lindahl, Marc Baaden, Kresten Lindorff-Larsen, Matthieu Chavent, Pierre Poulain   +11 more
doaj   +1 more source

Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

Data in Brief, 2016
The data described here supports the research article “Unraveling HIV Protease Flaps Dynamics by Constant pH Molecular Dynamics Simulations” (Soares et al., 2016) [1].
Rosemberg O. Soares, Pedro H.M. Torres, Manuela L. da Silva, Pedro G. Pascutti   +3 more
doaj   +1 more source

Transient Interdomain Interactions Modulate the Monomeric Structural Ensemble and Self‐Assembly of Huntingtin Exon 1

Advanced Science
Polyglutamine (polyQ) tract length expansion (≥ 36 residues) within the N‐terminal exon‐1 of Huntingtin (Httex1) leads to Huntington's disease, a neurodegenerative condition marked by the presence of intranuclear Htt inclusions.
Priyesh Mohanty, Tien Minh Phan, Jeetain Mittal   +2 more
doaj   +1 more source

Adaptive equilibration of molecular dynamics simulations

Computer Physics Communications
We present a systematic framework for shortening and automating molecular dynamics equilibration through improved position initialization methods and uncertainty quantification analysis, using the Yukawa one-component plasma as an exemplar system. Our comprehensive evaluation of seven initialization approaches (uniform random, uniform random with ...
Luciano G. Silvestri, Zachary A. Johnson, Michael S. Murillo   +2 more
openaire   +2 more sources

Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K

Ibn Al-Haitham Journal for Pure and Applied Sciences, 2017
  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell ...
Y. I. Mohammed
doaj  

Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

Molecules
mRNA vaccines have shown great potential in responding to emerging infectious diseases, with their efficacy and stability largely dependent on the delivery vehicles—lipid nanoparticles (LNPs).
Zhigang Zhang, Dazhi Cheng, Wenqin Luo, Donling Hu, Tiantian Yang, Kaixuan Hu, Li Liang, Wei Liu, Jianping Hu   +8 more
doaj   +1 more source

Molecular Dynamics Simulation on Polymer Tribology: A Review

Lubricants
A profound comprehension of friction and wear mechanisms is essential for the design and development of high-performance polymeric materials for tribological application. However, it is difficult to deeply investigate the polymer friction process in situ
Tianqiang Yin, Guoqing Wang, Zhiyuan Guo, Yiling Pan, Jingfu Song, Qingjun Ding, Gai Zhao   +6 more
doaj   +1 more source