Curcumin as a potential inhibitor of TGFβ3 computational insights for breast cancer therapy by Ali G. Alkhathami, Mohammad Y. Alshahrani, Saad Ali Alshehri, Nazim Nasir, Shadma Wahab

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Dimer Is Not Double: The Unexpected Behavior of Two-Floor Peptide Nanosponge by Grazia Maria Lucia Messina, Marta De Zotti, Alvaro S. Siano, Claudia Mazzuca, Giovanni Marletta, Antonio Palleschi

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An in-depth study of indolone derivatives as potential lung cancer treatment by Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

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Research Progress on Nano-Confinement Effects in Unconventional Oil and Gas Energy—With a Major Focus on Shale Reservoirs by Guo Wang, Rui Shen, Shengchun Xiong, Yuhao Mei, Qinghao Dong, Shasha Chu, Heying Su, Xuewei Liu

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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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