Human Target Proteins for Benzo(a)pyrene and Acetaminophen (And Its Metabolites): Insights from Inverse Molecular Docking and Molecular Dynamics Simulations by Yina Montero-Pérez, Nerlis Pájaro-Castro, Nadia Coronado-Posada, Maicol Ahumedo-Monterrosa, Jesus Olivero-Verbel

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Plasticity and phase transition in ramp-compressed single-crystal zirconium by I Adamou, N Amadou, M A Nassirou Hassan, A Moussa Hassane, A Batouré

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Experimental and Molecular Dynamics Simulation Study on Sulfate Corrosion Resistance of Cellulose-Nanocrystal-Modified ECC by Lei Yu, Xiaolong Xu, Songyuan Ni, Dan Meng, Xue Meng, Binghua Xu

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Calculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation

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Corrigendum: Computational analysis of the structural-functional dynamics of a Co-receptor proteoglycan by Francesco Tavanti, Francesco Tavanti, Francesco Tavanti, Giorgia Brancolini, Roberto Perris, Roberto Perris

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Characterization of the KRas G12D-inhibitor interactions by differential HDX-MS and molecular dynamics simulations by Evgeniy V. Petrotchenko, Brandon Novy, Edith Nagy, Konstantin I. Popov, Jason B. Cross, Roopa Thapar, Christoph H. Borchers

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Plastic deformations in NiCoFe medium-entropy alloy investigated using nanoindentation simulations by Qinqin Xu, F. Javier Domı́nguez-Gutiérrez, Wenyi Huo, Stefanos Papanikolaou

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Experimental and Computational Study of Injectable Iron(III)/Ultrashort Peptide Hydrogels: A Candidate for Ferroptosis‐Induced Treatment of Bacterial Infections by Capucine Loth, Florent Barbault, Cécile Guégan, Flora Lemaire, Christophe Contal, Alain Carvalho, Sophie Hellé, Marie Champion, Halima Kerdjoudj, Delphine Chan‐Seng, Lydie Ploux, Fouzia Boulmedais

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In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition by Priscila Goes Camargo, Helena Tiemi Suzukawa, Patrícia Morais Lopes Pereira, Mariana Luiza Silva, Fernando Macedo Jr, Magaly Girão Albuquerque, Carlos Rangel Rodrigues, Sueli Fumie Yamada-Ogatta, Camilo Henrique da Silva Lima, Marcelle de Lima Ferreira Bispo

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Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study by Soodeh Mahdian, Raha Favaedi, Gelareh Mikaeeli, Ashraf Moini, Maryam Shahhoseini

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Identification and evaluation of a pinocembrin analog as a TRPV1 inhibitor with analgesic properties in murine pain models by Hanbin Chen, Hanbin Chen, Guanghong Li, Guanghong Li, Lin Deng, Lin Deng, Lin Deng, Nan Xu, Nan Xu, Simon Ming-Yuen Lee, Simon Ming-Yuen Lee, Simon Ming-Yuen Lee, Simon Ming-Yuen Lee, Simon Ming-Yuen Lee, Simon Ming-Yuen Lee, Simon Ming-Yuen Lee, Xiaowei Nie, Jin-Song Bian, Jin-Song Bian

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Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects by Gorynina, Olga, Legoll, Frédéric, Lelièvre, Tony, Perez, Danny

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Computational Study of Amorphous Phase Formation in Ti53Cu39Ni8 and Ti50Cu42Ni8 Alloys by Nayara Pinel Silva, Verona Biancardi Aguiar, Luis César Rodríguez Aliaga

Subjects: “…Molecular dynamics…”
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Exploring SLT80 nanostructured lipid carriers as a novel delivery system for curcumin: Thermal analysis of experimental and theoretical approach by Mahboubeh Pishnamazi, Saad M. Alshahrani, Abdullah Alkhammash

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Characterization of folic acid‐functionalized PLA–PEG nanomicelle to deliver Letrozole: A nanoinformatics study by Neda Rostami, Reza Davarnejad

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Sr-doping effects on piezoelectric and dielectric properties of lead-free barium titanate via molecular dynamics approach by Shadi Esmaeili, M. H. Ehsani, Davood Toghraie, S Saber-Samandari

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In silico evaluation of missense SNPs in cancer-associated Cystatin A protein and their potential to disrupt Cathepsin B interaction by Shafaat Hossain, Omar Hamza Bin Manjur, Mst Sharmin Sultana Shimu, Tamanna Sultana, Mustafizur Rahman Naim, Shahariar Siddique, Abdullah Al Mamun, Md Miftaur Rahman, Md Abu Saleh, Md Rakibul Hasan, Tania Rahman

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Molecular dynamics of select missense mutations of Apolipoprotein E and their implications in Hyperlipoproteinemia type III by Sumit Thakur, Balvinder Singh, Ranvir Singh

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Etonogestrel and Alzheimer's: A multi-scale computational approach to acetylcholinesterase inhibition by Kunal Bhattacharya, Nongmaithem Randhoni Chanu, Pukar Khanal, Atanu Bhattacharjee, Manodeep Chakraborty, Dibyajyoti Das

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Effect of CNT embedding angle on tensile behavior and dislocation mechanisms in magnesium matrix composites: a molecular dynamics study by Chentong Zhao, Jiming Zhou, Yunfeng Bai, Kang Yun, Lehua Qi

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