Topological ordering during flexible to rigid transitions in disordered networks by Micoulaut, Matthieu

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Computational structure-based design of antiviral peptides as potential protein–protein interaction inhibitors of rabies virus phosphoprotein and human LC8 by Saman Rahmati, Fatemeh Zandi, Khadijeh Ahmadi, Ahmad Adeli, Niloofar Rastegarpanah, Massoud Amanlou, Behrouz Vaziri

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Effects of the crystallinity of fluoropolymer binders components in polymer-bonded explosives on shock Hugoniots: A computational study by Wen-yu Zhou, Hua-rong Li, Yong Han, Liu Liu, Hong Yang, Yang Zhou

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Pharmacophore-based virtual screening for identification of marine sponge bioactive compound inhibitors against Alzheimer's disease by Suruthi SS, Prashanth KK, Baskaran A

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Exploring the impact of deleterious missense nonsynonymous single nucleotide polymorphisms in the DRD4 gene using computational approaches by Dipto Kumer Sarker, Pallobi Ray, Fayad Bin Abdus Salam, Shaikh Jamal Uddin

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Erratum: Integrative genomic analyses combined with molecular dynamics simulations reveal the impact of deleterious mutations of Bcl-2 gene on the apoptotic machinery and implications in carcinogenesis by Frontiers Production Office

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Using computer modeling to find new LRRK2 inhibitors for parkinson’s disease by María C. García, Sebastián A. Cuesta, José R. Mora, Jose L. Paz, Yovani Marrero-Ponce, Frank Alexis, Edgar A. Márquez

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CADD-based discovery of novel oligomeric modulators of PKM2 with antitumor activity in aggressive human glioblastoma models by Maia Cabrera, Romina Armando, Ian Czarnowski, Patricio Chinestrad, Ramiro Blanco, Alejandra Zinni, Daniel Gómez, Diego L. Mengual Gómez, Pablo Lorenzano Menna

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Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications by Miriam E. L. Gakpey, Shadrack A. Aidoo, Toheeb A. Jumah, George Hanson, Siyabonga Msipa, Florence N. Mbaoji, Omonijo Bukola, Palesa C. Tjale, Mamadou Sangare, Hedia Tebourbi, Olaitan I. Awe

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Elucidating the Mechanism of Action of Umami-Enhancing Peptides Derived from Chicken Based on Molecular Simulation by ZHANG Jingcheng, HE Wei, LIANG Li, ZHANG Yuyu

Subjects: “…umami-enhancing peptide; molecular docking; molecular dynamics; frontier molecular orbital…”
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Polyurethane-modified asphalt mechanism by Pengzhen Lu, Changjun He, Jiahao Wang, Ying Wu, Jiarui Ding

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Structural Analysis of Amylin and Amyloid β Peptide Signaling in Alzheimer’s Disease by Longsheng Xie, Christopher Lockhart, Steven R. Bowers, Dmitri K. Klimov, Mohsin Saleet Jafri

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Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study by Ouided Benslama, Sabrina Lekmine, Hamza Moussa, Hichem Tahraoui, Mohammad Shamsul Ola, Jie Zhang, Abdeltif Amrane

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A perspective on the time‐dependent structure and properties of amorphous polymer by Thomas Juska

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Bio-computational modeling, POM analysis and molecular dynamic simulation for novel synthetic quinolone and benzo[d][1,3]oxazine candidates as antimicrobial inhibitors by Doaa A. Elsayed, Mohamed E. Abdu, Mohammed A. Marzouk, Elsayed M. Mahmoud, Walaa H. El-Shwiniy, Andrew M. Spring, Wesam S. Shehab

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Overcoming beta-lactam resistance in Pseudomonas aeruginosa by targeting metallo-beta-lactamase VIM-1: a one-microsecond molecular dynamics simulation study by Mohammed Salleh M. Ardawi, Samar A. Badreddine, Muhammad Yasir, Muhammad Yasir, Aiah M. Khateb, Aiah M. Khateb, Safaa A. Turkistani, Ahmed Afandi, Samah O. Noor, Adhari Alselmi, Adhari Alselmi, Vivek Dhar Dwivedi, Vivek Dhar Dwivedi, Esam I. Azhar, Esam I. Azhar

“…These compounds were then subjected to re-docking and one-microsecond molecular dynamics (MD) simulations to assess their binding stability and interactions within the MBL-VIM-1 active site. …”
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Ab Initio Molecular Dynamics Simulations and Vibrational Frequency Calculations of Species in Liquid-Liquid Phase Separated MgSO4 Solution at 543 K by Mengzi Zhou, Xiancai Lu, Xiandong Liu, Yingchun Zhang, Xiaoyu Zhang, Kai Wang

“…Previous studies have revealed a new species with a Raman peak at ~1020 cm-1 in rich concentration phase of liquid-liquid phase separated MgSO4 solution, and it was interpreted as chain structure polymers. Ab initio molecular dynamics simulations (AIMD) and autocorrelation functions for frequency calculation have been performed to disclose the speciation. …”
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Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study by Song Hi Lee

“…We present the result of molecular dynamics (MD) simulations to calculate the molar conductivity Λm= λNa++ λCl− of NaCl in SPC/E water at 25°C as a function of NaCl concentration (c) using Ewald sums employing a velocity Verlet algorithm. …”
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Novel coumarin-based acetohydrazide-1,2,3-triazole derivatives as urease enzyme inhibitors: Synthesis, in vitro evaluation, and molecular dynamics simulation studies by Hassan Sepehrmansourie, Mohammad Azimi, Ahmad Ebadi, Gholamabbas Chehardoli, Mohammad Ali Zolfigol, Massoud Amanlou, Mohammad Nazari Montazer, Mohammad Mahdavi, Zahra Najafi

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Insight into the Microscopic Interactions Among Steam, Non-Condensable Gases, and Heavy Oil in Steam and Gas Push Processes: A Molecular Dynamics Simulation Study by Jiuning Zhou, Xiyan Wang, Xiaofei Sun, Zifei Fan

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