In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

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Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

Subjects: “…β-ketoacyl reductase molecular dynamics simulation…”
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SIMULATION AND ANALYSIS OF TOOTH ENGAGEMENT PRESSURE OF SYNCHRONOUS BELT (MT) by FU JianNan, LI GuoFu, YE CunHao

Subjects: “…Rigid-flexible coupling dynamics simulation…”
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Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

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Conformational Dynamics of Mitochondrial Inorganic Pyrophosphatase hPPA2 and Its Changes Caused by Pathogenic Mutations by Ekaterina Bezpalaya, Svetlana Kurilova, Nataliya Vorobyeva, Elena Rodina

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Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

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Computational Fluid Dynamics Simulation and Analysis of Non-Newtonian Drilling Fluid Flow and Cuttings Transport in an Eccentric Annulus by Muhammad Ahsan, Shah Fahad, Muhammad Shoaib Butt

Subjects: “…computational fluid dynamics simulation…”
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Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics sim... by Zefang Huang, Yuankai Hong, Yiqun Cui, Huiying Guo, Yan Long, Jinshao Ye

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach by Alireza Nakhaei, Heidar Raissi, Maryam Alaei, Farzaneh Farzad

Subjects: “…Classical molecular dynamics simulation…”
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Mechanism and Characterization of Bicomponent-Filler-Reinforced Natural Rubber Latex Composites: Experiment and Molecular Dynamics (MD) by Zhipeng Feng, Hongzhou Zhu, Bo Hu, Huabin Chen, Yong Yan

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New Algorithm of Tooth Profile Shift Coefficient of Hy-Vo Silent Chain based on Meshing Variation by Lichi An, Yabing Cheng, Wang Gao, Yang Li, Xinyue Li

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Molecular Dynamics Simulation to Study the Oil/Water Interfacial Behavior of Nanoemulsions Stabilized by Different Emulsifiers by YANG Yishuang, XIONG Housheng, XIE Xin’an, LI Pan, DU Bing, LI Lu

Subjects: “…molecular dynamics simulation; octenyl succinic anhydride-modified starch; tween-80/span-80; lecithin; interfacial behavior; nanoemulsion…”
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Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach by Shabir Ahmad Ganai, Suma Mohan, Shahid Ahmad Padder

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Synthesis of polyfarnesene based on aqueous free-radical polymerization and molecular dynamics simulation of its properties by WU Ming-li, JIANG Jing, WANG Xiao-yu, WANG Can-cai, WANG Qing-fu, CAO Lan?鄢

Subjects: “…polyfarnesene， water phase free radical polymerization，crosslinking agent， molecular dynamics simulation， glass transition temperature，mechanical property ，…”
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Design, Expression, and Inhibitory Effects of Antagonistic Single-Chain Platelet-Derived Growth Factor on Lung Cancer Cells by Salim Alhafyan

Subjects: “…: platelet-derived growth factor; pdgf; antagonist; cancer; molecular dynamics simulation; receptor dimerization; escherichia coli expression; mtt assay.…”
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Based on theoretical design simultaneous analysis of multiple neonicotinoid pesticides in beeswax by deep eutectic solvents extraction combined with UHPLC-MS/MS by Guodong Mu, Sha Yan, Fei Pan, Haitao Xu, Xu Jing, Xiaofeng Xue

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In silico molecular docking and molecular dynamic simulation of agarwood compounds with molecular targets of Alzheimer’s disease  [version 2; peer review: 2 approved, 1 not approve... by Tewin Tencomnao, Krishna Swamy V. K. D, Prem Kumar Borugadda, Vishwambar Vishnu Bhandare, Vishal S. Patil, Phaniendra Alugoju

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MATHEMATICAL MODEL IMPLEMENTATION OF WYE-CONNECTED CURRENT TRANSFORMERS IN DYNAMIC SIMULATION SYSTEM by I. V. Novash, Yu. V. Rumiantsev

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Impact of pathogenic mutations of the GLUT1 glucose transporter on solute carrier dynamics using ComDYN enhanced sampling [version 2; peer review: 2 approved, 1 approved with reser... by K. Anton Feenstra, Akiko Higuchi, Kei Yura, Sanne Abeln, Halima Mouhib

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