Discovery of Potential Plant-Derived Peptide Deformylase (PDF) Inhibitors for Multidrug-Resistant Bacteria Using Computational Studies

by Shailima Rampogu, Amir Zeb, Ayoung Baek, Chanin Park, Minky Son, Keun Woo Lee
Published 2018-12-01

Monoalkylated Epigallocatechin-3-gallate (C18-EGCG) as Novel Lipophilic EGCG Derivative: Characterization and Antioxidant Evaluation

by Cristina Minnelli, Roberta Galeazzi, Emiliano Laudadio, Adolfo Amici, Dario Rusciano, Tatiana Armeni, Mattia Cantarini, Pierluigi Stipa, Giovanna Mobbili
Published 2020-03-01

Baseline dasabuvir resistance in Hepatitis C virus from the genotypes 1, 2 and 3 and modeling of the NS5B-dasabuvir complex by the in silico approach

by Dario Akaberi, Assar Bergfors, Midori Kjellin, Nader Kameli, Louise Lidemalm, Bhavya Kolli, Robert W. Shafer, Navaneethan Palanisamy, Johan Lennerstrand
Published 2018-01-01

The Effects of Calcium Ions on the Flotation of Sillimanite Using Dodecylammonium Chloride

by Zhijie Chen, Zijie Ren, Huimin Gao, Jia Lu, Junxun Jin, Fanfei Min
Published 2017-02-01

The Interplay of Cholesterol and Ligand Binding in <i>h</i>TSPO from Classical Molecular Dynamics Simulations

by Hien T. T. Lai, Alejandro Giorgetti, Giulia Rossetti, Toan T. Nguyen, Paolo Carloni, Agata Kranjc
Published 2021-02-01

Dynamics Insights Into the Gain of Flexibility by Helix-12 in ESR1 as a Mechanism of Resistance to Drugs in Breast Cancer Cell Lines

by Abbas Khan, Ashfaq-Ur-Rehman, Muhammad Junaid, Cheng-Dong Li, Shoaib Saleem, Fahad Humayun, Shazia Shamas, Syed Shujait Ali, Zainib Babar, Dong-Qing Wei, Dong-Qing Wei, Dong-Qing Wei
Published 2020-01-01

Insight into Structural Characteristics of Protein-Substrate Interaction in Pimaricin Thioesterase

by Shuobing Fan, Rufan Wang, Chen Li, Linquan Bai, Yi-Lei Zhao, Ting Shi
Published 2019-02-01

Formation Criterion of Hydrogen-Induced Cracking in Steel Based on Fracture Mechanics

by Lei Fu, Hongyuan Fang
Published 2018-11-01

PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening, Molecular Dynamics Simulation, and Surface Plasmon Resonance

by Yuanqiang Wang, Haiqiong Guo, Zhiwei Feng, Siyi Wang, Yuxuan Wang, Qingxiu He, Guangping Li, Weiwei Lin, Xiang-Qun Xie, Zhihua Lin
Published 2019-10-01

In Silico Investigation of Traditional Chinese Medicine for Potential Lead Compounds as SPG7 Inhibitors against Coronary Artery Disease

by Kuen-Bao Chen, Kuan-Chung Chen, Ya-Lin Chang, Kun-Lung Chang, Pei-Chun Chang, Tung-Ti Chang, Yu-Chian Chen
Published 2016-05-01

Molecular Dynamics Study of the Nanoindentation Behavior of Cu₆₄Zr₃₆/Cu Amorphous/Crystalline Nanolaminate Composites

by Wen-Ping Wu, Daniel Şopu, Jürgen Eckert
Published 2021-05-01

Corrosion inhibition potentials of Cucurbita polyesteramide urethane on mild steel in hydrochloric acid medium: Experimental and computational studies

by Victor Okai, Habibat F. Chahul, Raymond A. Wuana, Ikyenge A. Barnabas, Gideon F. Tolufashe
Published 2021-07-01

Structural insights into high density lipoprotein: Old models and new facts

by Valentin eGogonea
Published 2016-01-01

Molecular Dynamics of Cobalt Protoporphyrin Antagonism of the Cancer Suppressor REV-ERBβ

by Taufik Muhammad Fakih, Fransiska Kurniawan, Muhammad Yusuf, Mudasir Mudasir, Daryono Hadi Tjahjono
Published 2021-05-01

Analysis of the Storage Stability Property of Carbon Nanotube/Recycled Polyethylene-Modified Asphalt Using Molecular Dynamics Simulations

by Caihua Yu, Kui Hu, Qilin Yang, Dandan Wang, Wengang Zhang, Guixiang Chen, Chileshe Kapyelata
Published 2021-05-01

Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

by Shenshen Li, Jijun Xiao
Published 2021-08-01

The Influence of Gas–Wall and Gas–Gas Interactions on the Accommodation Coefficients for Rarefied Gases: A Molecular Dynamics Study

by Shahin Mohammad Nejad, Silvia Nedea, Arjan Frijns, David Smeulders
Published 2020-03-01

Insight into the drug resistance mechanisms of GS-9669 caused by mutations of HCV NS5B polymerase via molecular simulation

by Di Han, Huiqun Wang, Baerlike Wujieti, Beibei Zhang, Wei Cui, Bo-Zhen Chen
Published 2021-01-01

Dissecting nucleotide selectivity in viral RNA polymerases

by Chunhong Long, Moises Ernesto Romero, Daniel La Rocco, Jin Yu
Published 2021-01-01

Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide

by Bing Yang, Shu-Jian Lin, Jia-Yi Ren, Tong Liu, Yue-Ming Wang, Cheng-Ming Li, Wen-Wen Xu, You-Wen He, Wei-Hong Zheng, Jian Zhao, Xiao-Hui Yuan, Hua-Xin Liao
Published 2019-05-01