Molecular dynamics simulations reveal key roles of the LIF receptor in the assembly of human LIF signaling complex by Bo Gao, Hanrui Liu, Mengkai Zhu, Shun Zhang, Meiniang Wang, Yijun Ruan, Yue Zheng

Subjects: “…Molecular Dynamics…”
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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

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Development of a Sustainable Flexible Humidity Sensor Based on <i>Tenebrio molitor</i> Larvae Biomass-Derived Chitosan by Ezekiel Edward Nettey-Oppong, Riaz Muhammad, Emmanuel Ackah, Hojun Yang, Ahmed Ali, Hyun-Woo Jeong, Seong-Wan Kim, Young-Seek Seok, Seung Ho Choi

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Ab-initio trained machine learning potential for MAX compound Ti2AlC: construction, validation, and study of non linear elasticity by Aishwaryo Ghosh, Amitava Moitra, Tanusri Saha-Dasgupta

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Morphology of Graphene Aerogel as the Key Factor: Mechanical Properties Under Tension and Compression by Elizaveta Rozhnova, Julia Baimova

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STUDY ON CRACK PROPAGATION MECHANISM OF TUNGSTEN UNDER UNIAXIAL LOADING by MA Lei, HUANG JunYuan

Subjects: “…Molecular dynamics…”
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Simulation of Surface Segregation in Nanoparticles of Pt-Pd Alloys by Jose Brito Correia, Ana Isabel de Sá

Subjects: “…molecular dynamics…”
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Unconventional twinning assisted by pyramidal II stacking faults by Yang Hu, Dennis M. Kochmann

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Atomistic Study on the Mechanical Properties of HOP–Graphene Under Variable Strain, Temperature, and Defect Conditions by Qing Peng, Jiale Li, Xintian Cai, Gen Chen, Zeyu Huang, Lihang Zheng, Hongyang Li, Xiao-Jia Chen, Zhongwei Hu

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Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moiety-containing chalcones by Fahmida Akhter, Sumita Saznin Marufa, S. M. Anyet Ullah Shohag, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman

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Synthesis, biological evaluations, and in silico assessments of phenylamino quinazolinones as tyrosinase inhibitors by Sara Moghadam Farid, Shahram Moradi Dehaghi, Aida Iraji, Mohammad Mahdavi, Mina Saeedi

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Molecular dynamics simulation of temperature effects on the mechanical properties of Carbon polycrystalline by Maboud Hekmatifar, Davood Toghraie, Roozbeh Sabetvand, Shadi Esmaeili

Subjects: “…molecular dynamics simulation…”
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Design and structure of overlapping regions in PCA via deep learning by Yan Zheng, Xi-Chen Cui, Fei Guo, Ming-Liang Dou, Ze-Xiong Xie, Ying-Jin Yuan

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Atomistic modeling of different loading paths in single crystal copper and aluminum by R. Pezer, I. Trapić

Subjects: “…Molecular dynamics…”
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Elucidating the role of carrier proteins in cytokine stabilization within double emulsion‐based polymeric nanoparticles by Emily R. Rhodes, Nicole B. Day, Emma C. Aldrich, C. Wyatt Shields IV, Kayla G. Sprenger

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Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA by Harun Nalçakan, Gülbin Kurtay

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Growth kinetics of sintering neck and particle rotation mechanism of silver nanoparticles by molecular dynamics simulation and in-situ TEM observation by Peng Wu, Jiayun Feng, Yiping Wang, Geng Li, Zirui Tong, Shang Wang, Yongchun Zou, Yanhong Tian

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THE STUDY OF SIZE EFFECTS ON MECHANICAL PROPERTIES AND DEFECTS EVOLUTION IN NANO ALUMINUM BASED ON MOLECULAR DYNAMICS SIMULATION by WANG LuSheng, DING Jun, SONG Kun, LIU Bo, HUANG Xia

Subjects: “…Molecular dynamics…”
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Anticonvulsant Effects of Synthetic <i>N</i>-(3-Methoxybenzyl)oleamide and <i>N</i>-(3-Methoxybenzyl)linoleamide Macamides: An In Silico and In Vivo Study by Karin Jannet Vera-López, Jorge Alberto Aguilar-Pineda, Rodrigo Martín Moscoso-Palacios, Gonzalo Davila-Del-Carpio, José Luis Manrique-Murillo, Badhin Gómez, Minerva González-Melchor, Rita Nieto-Montesinos

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Atomistic simulations of PAP248-286 peptide oligomerization by A.O. Nikitina, A.R. Yulmetov, A.M. Kusova, V.V. Klochkov, D.S. Blokhin

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