Layer structure formation of mesogenic liquid crystalline epoxy resin during curing reactions: A reactive coarse-grained molecular dynamics study

par Taisuke SUGII, Hiroshi ITO, Shigenori MATSUMOTO, Shingo TANAKA, Hiroshi MORIYA, Naoki MARUYAMA, Minoru HOSHINO, Naotaka TANAKA, Yoshitaka TAKEZAWA
Publié 2021

Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

par Herlina Rasyid, Bambang Purwono, Harno Dwi Pranowo
Publié 2020

Stability, Hydrogen Bond Occupancy Analysis and Binding Free Energy Calculation from Flavonol Docked in DAPK1 Active Site Using Molecular Dynamic Simulation Approaches

par Adi Tiara Zikri, Harno Dwi Pranowo, Winarto Haryadi
Publié 2020

Revealing Topological Barriers against Knot Untying in Thermal and Mechanical Protein Unfolding by Molecular Dynamics Simulations

par Yan Xu, Runshan Kang, Luyao Ren, Lin Yang, Tongtao Yue
Publié 2021

Thermal behavior of water base-fluid in the presence of graphene nanosheets and carbon nanotubes: A molecular dynamics simulation

par Danhong Li, Mustafa Z. Mahmoud, Wanich Suksatan, Maria Kuznetsova, Azher M. Abed, Maboud Hekmatifar, Davood Toghraie, Roozbeh Sabetvand
Publié 2021

A Free-Energy Landscape Analysis of Calmodulin Obtained from an NMR Data-Utilized Multi-Scale Divide-and-Conquer Molecular Dynamics Simulation

par Hiromitsu Shimoyama, Yasuteru Shigeta
Publié 2021

Use of Poly(vinyl alcohol)-Malic Acid (CLHPMA) Hydrogels and Chitosan Coated Calcium Alginate (CCCA) Microparticles as Potential Sorbent Phases for the Extraction and Quantitative...

par Cristian Valdés, Oscar Valdés, Daniel Bustos, Diana Abril, Gustavo Cabrera-Barjas, Alfredo Pereira, Jorge Villaseñor, Efraín Polo-Cuadrado, Gustavo Carreño, Esteban F. Durán-Lara, Adolfo Marican
Publié 2021

Engineering of Ocriplasmin Variants by Bioinformatics Methods for the Reduction of Proteolytic and Autolytic Activities

par Roghayyeh Baghban, Safar Farajnia, Younes Ghasemi, Mojtaba Mortazavi, Samaneh Ghasemali, Mostafa Zakariazadeh, Nosratollah Zarghami, Nasser Samadi
Publié 2021

Quantitative Study on Solubility Parameters and Related Thermodynamic Parameters of PVA with Different Alcoholysis Degrees

par Siqi Chen, Hao Yang, Kui Huang, Xiaolong Ge, Hanpeng Yao, Junxiang Tang, Junxue Ren, Shixue Ren, Yanli Ma
Publié 2021

Synthesis and Molecular Dynamics Simulation of Amphiphilic Low Molecular Weight Polymer Viscosity Reducer for Heavy Oil Cold Recovery

par Chao Ma, Xingyu Liu, Longlong Xie, Yan Chen, Wendong Ren, Wen Gu, Minghua Zhang, Huili Zhou
Publié 2021

Molecular modeling and structural analysis of some tetrahydroindazole and cyclopentanepyrazole derivatives as COX-2 inhibitors

par Efraín Polo-Cuadrado, Karen Acosta-Quiroga, Cristian Rojas-Peña, Yeray A. Rodriguez-Nuñez, Yorley Duarte, Iván Brito, Jonathan Cisterna, Margarita Gutiérrez
Publié 2022

Modeling DNA Opening in the Eukaryotic Transcription Initiation Complexes via Coarse-Grained Models

par Genki Shino, Shoji Takada
Publié 2021

Molecular mechanisms of the influenza fusion peptide: insights from experimental and simulation studies

par Diana Lousa, Cláudio M. Soares
Publié 2021

An Integrated Deep Learning and Molecular Dynamics Simulation-Based Screening Pipeline Identifies Inhibitors of a New Cancer Drug Target TIPE2

par Haiping Zhang, Junxin Li, Konda Mani Saravanan, Hao Wu, Zhichao Wang, Du Wu, Yanjie Wei, Zhen Lu, Youhai H. Chen, Xiaochun Wan, Yi Pan
Publié 2021

3D-QSAR, Molecular Docking, and MD Simulations of Anthraquinone Derivatives as PGAM1 Inhibitors

par Yuwei Wang, Yifan Guo, Shaojia Qiang, Ruyi Jin, Zhi Li, Yuping Tang, Elaine Lai Han Leung, Elaine Lai Han Leung, Hui Guo, Xiaojun Yao, Xiaojun Yao
Publié 2021

Research on the Mechanism of Surfactant Warm Mix Asphalt Additive-Based on Molecular Dynamics Simulation

par Pinhui Zhao, Mingliang Dong, Yansheng Yang, Jingtao Shi, Junjie Wang, Wenxin Wu, Xingchi Zhao, Xu Zhou, Chenlong Wang
Publié 2021

Effects of chain structure on damping property and local dynamics of phenyl silicone rubber: Insights from experiment and molecular simulation

par Lin Zhu, Shigui Zhao, Chen Zhang, Xiao Cheng, Jinghao Hao, Xiaoqing Shao, Chuanjian Zhou
Publié 2021

Computational Construction of a Single-Chain Bi-Paratopic Antibody Allosterically Inhibiting TCR-Staphylococcal Enterotoxin B Binding

par Ganggang Bai, Yanhong Ge, Yuhong Su, Shuo Chen, Xingcheng Zeng, Huixia Lu, Buyong Ma, Buyong Ma
Publié 2021

New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA

par Fei Xu, Jun Chen, Cai Lu, Hanyu Cao, Wei Gu, Wei Gu, Li Zeng
Publié 2021

Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH

par Valeriy V. Bezrodnyi, Sofia E. Mikhtaniuk, Oleg V. Shavykin, Igor M. Neelov, Nadezhda N. Sheveleva, Denis A. Markelov
Publié 2021