Results 231 to 240 of about 6,542,741 (296)

Investigation of the interaction behavior between quercetin and pepsin by spectroscopy and MD simulation methods.

International Journal of Biological Macromolecules, 2022
The ability of a therapeutic compound to bind to proteins is critical for characterizing its therapeutic impacts. We have selected quercetin (Qu), a most common flavonoid found in plants and vegetables among therapeutic molecules that are known to have ...
Fatemeh Hashemi-Shahraki, B. Shareghi, S. Farhadian   +2 more
semanticscholar   +1 more source

Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy

Journal of Biomolecular Structure and Dynamics, 2022
Tyrosine-protein kinase Lyn (LynK) has emerged as one of the most attractive therapeutic targets for cancer and diabetes. In this study, we used a multistep virtual screening process of natural compounds to discover potential inhibitors of LynK from the ...
M. Hassan, Darakshan Anjum, Taj Mohammad, Manzar Alam, M. Khan, M. Shahwan, Anas Shamsi, D. K. Yadav   +7 more
semanticscholar   +1 more source

Mucus adhesion vs. mucus penetration? Screening nanomaterials for nasal inhalation by MD simulation.

Journal of Controlled Release, 2022
Nanocarrier-aided drug delivery techniques have improved the absorption and permeability of drugs in nose-to-brain delivery. However, the molecular properties of nanocarriers during the delivery process are of great interest; in particular, the ...
Xiaoshu Gao, Yin Xiong, Hening Chen, Xuheng Gao, Jiaxin Dai, Yutong Zhang, Wanhang Zou, Yang Gao, Zhenyan Jiang, B. Han   +9 more
semanticscholar   +1 more source

The key for lignin solution self-assembly: AFM force measurement and MD simulation study for dissolution and aggregation mechanisms of lignin in organic solvent-water.

ChemSusChem, 2020
Lignin-based nanomaterials fabricated by solution self-assembly in organic solvent-water mixture is one of the most attractive biomass product. In order to accurately control the structure, size, and property of lignin-based nanomaterials, it is ...
Jingyu Wang, Yong Qian, Libo Li, X. Qiu
semanticscholar   +1 more source

MD simulation for nanocrystals

Acta Mechanica Sinica, 2003
Molecular dynamic (MD) provided anab initio simulation for nano-scale mechanical behavior of materials, provided that the inter-atomic potential is accurately prescribed. MD is particularly suitable in simulating the formation, the deformation, and the evolution of nanocrystals under a fast strain rate.
Ma Xiling, Yang Wei
openaire   +1 more source

Determining the effect of the non-ionic surfactant AEO9 on lignite adsorption and wetting via molecular dynamics (MD) simulation and experiment comparisons

, 2020
By combining a molecular dynamics (MD) simulation approach with experimental measurements, this study elucidated the molecular interactions between the fatty alcohol polyoxyethylene ether-9 (AEO9; i.e., a surfactant) and lignite.
Min Yuan, W. Nie, Weiwei Zhou, Jiayi Yan, Qiu Bao, Chang-jiang Guo, P. Tong, Haihan Zhang, Lidian Guo   +8 more
semanticscholar   +1 more source

Ligand Binding Affinities from MD Simulations

Accounts of Chemical Research, 2002
Simplified free energy calculations based on force field energy estimates of ligand-receptor interactions and thermal conformational sampling have emerged as a useful tool in structure-based ligand design. Here we give an overview of the linear interaction energy (LIE) method for calculating ligand binding free energies from molecular dynamics ...
Johan, Aqvist, Victor B, Luzhkov, Bjørn O, Brandsdal   +2 more
openaire   +2 more sources

New Insights into the Pyrolysis Behavior of Polycarbonates: A Study Based on DFT and ReaxFF-MD Simulation under Nonisothermal and Isothermal Conditions

, 2021
In this work, a combined ReaxFF-MD simulation and density functional theory (DFT) study was performed to study the pyrolysis behavior of polycarbonates under nonisothermal and isothermal conditions...
Xin Wei, Jie Yu, Jia-Lei Du, L. Sun
semanticscholar   +1 more source

High-resolution MD simulation studies to get mechanistic insights into the urea-induced denaturation of human Sphingosine kinase 1.

Current Topics in Medicinal Chemistry, 2021
BACKGROUND Sphingosine kinase 1 (SPhK1) is a crucial signaling enzyme involved in cell proliferation, cellular survival, stimulation of angiogenesis, and apoptosis prevention.
Faez Iqbal Khan, Shahid Ali, Wenjing Chen, F. Anjum, Alaa Shafie, M. Hassan, Dakun Lai   +6 more
semanticscholar   +1 more source

Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies.

Bioorganic chemistry (Print), 2021
N-formyl pyrazoline derivatives (3a-3l) were designed and synthesized via Michael addition reaction through cyclization of chalcones with hydrazine hydrate in presence of formic acid.
M. Rana, Rizwan Arif, Faez Iqbal Khan, Vikas Maurya, Raja Singh, M. I. Faizan, Shama Yasmeen, S. Dar, Raquib Alam, Ankita Sahu, Tanveer Ahmad, Rahisuddin   +11 more
semanticscholar   +1 more source