HA198 mutations in H9N2 avian influenza: molecular dynamics insights into receptor binding by Rui Zhu, Rui Zhu, Rui Zhu, Jie Wu, Ruiying Chen, Mo Zhou, Mo Zhou, Mo Zhou, Shinuo Cao, Shinuo Cao, Shinuo Cao, Zhi Wu, Zhi Wu, Zhi Wu, Ligang Wang, Lei Zhang, Shanyuan Zhu, Shanyuan Zhu, Shanyuan Zhu

Subjects: Get full text

Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study by Yarkın A. Çetin, Laura Escorihuela, Benjamí Martorell, Francesc Serratosa

Get full text

Shock wave dynamics in nanoporous tungsten and molybdenum via molecular dynamics simulations: Insights into thermodynamic and structural evolution by Yiqun Hu, Zhenhai Li, Xiumin Xu, Yuhang Zhang, Re Xia

Subjects: “…Molecular dynamics…”
Get full text

Study of Interface Adhesion Between Polyurethane and Aggregate Based on Surface Free Energy Theory and Molecular Dynamics Simulation by Zengping Zhang, Jiajun Ji, Xue Li, Zhongbao Shi, Junjie Wang

Subjects: Get full text

Molecular Dynamic Investigation of Graphene Oxide Presence and Three Experimental Distribution Methods in Reinforced Epoxy-Based Nanocomposites by Mohsen Ghiasvand, Hamid Fazeli, Jafar Eskandari Jam, Abass Kebritchi

Subjects: Get full text

Synthesis, Antimalarial Activity and Molecular Dynamics Studies of Pipecolisporin: A Novel Cyclic Hexapeptide with Potent Therapeutic Potential by Nety Kurniaty, Taufik Muhammad Fakih, Rani Maharani, Unang Supratman, Ace Tatang Hidayat, Nurhidanatasha Abu Bakar, Xiaoshuang Wei

Get full text

Simulation of Surface Segregation in Nanoparticles of Pt-Pd Alloys by Jose Brito Correia, Ana Isabel de Sá

Subjects: “…molecular dynamics…”
Get full text

Unconventional twinning assisted by pyramidal II stacking faults by Yang Hu, Dennis M. Kochmann

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: “…Molecular dynamics…”
Get full text

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

Subjects: Get full text

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

Subjects: Get full text

Effects of Machining Parameters on Abrasive Flow Machining of Single Crystal γ-TiAl Alloy Based on Molecular Dynamics by Junye Li, Chao Song, Xin Du, Hongcai Xie, Jinghe Zhao, Ying Chen

Subjects: Get full text

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation. by Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, Mubashir Hassan, Andrzej Kloczkowski, Wanjoo Chun

“…Moreover, molecular docking and molecular dynamics simulation were conducted to validate these findings, using BMS-561392 as a reference TACE inhibitor. …”
Get full text

High-Throughput Screening and Molecular Dynamics Simulation of Natural Products for the Identification of Anticancer Agents against MCM7 Protein by Xin Zhang, Hui Chen, Hui Lin, Ronglan Wen, Fan Yang

“…For this objective, a molecular docking and molecular dynamics (MD) simulation-based virtual screening of 29,000 NPASS library was carried out. …”
Get full text

Atomic structure, diffusivity and viscosity of Al1-xMgx melts from ab initio molecular dynamics simulations by Gao Q.-N., Wang J., Du Y., Shang S.-L., Liu Z.-K., Liu Y.-J.

“…Atomic structure, diffusivity and viscosity of Al1-xMgx (x=0, 0.0039, 0.1172, 0.9180, 0.9961, 1)melts at 875, 1000, 1125, and 1250K were investigated by the ab initio molecular dynamics (AIMD) simulations. The simulated results are compared with available experimental and calculated data in the literature with reasonable agreements. …”
Get full text

Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies by Belhassan Assia, Salgado Guillermo, Mendoza-Huizar Luis Humberto, Zaki Hanane, Chtita Samir, Lakhlifi Tahar, Bouachrine Mohammed, Gerli Candia Lorena, Cardona Wilson

Subjects: Get full text