Using graph neural network and symbolic regression to model disordered systems by Ruoxia Chen, Mathieu Bauchy, Wei Wang, Yizhou Sun, Xiaojie Tao, Jaime Marian

Subjects: Get full text

Development of a novel multiepitope vaccine against Menangle virus (MenV) using in-silico approaches by targeting its transmembrane proteins by Muhammad Naveed, Adeeba Ali, Tariq Aziz, Noor Fatima, Sonia Amjad, Furrmein Fatima, Ayaz Ali Khan, Metab Alharbi, Thamer H. Albekairi, Abdullah F. Alasmari

Subjects: Get full text

Condensation and thermophysical properties of ethylene glycol + water using molecular dynamic simulations by Misbah Khan, Muhammad Asif Shakoori, Syed Ali Raza

Subjects: Get full text

Nanoscale thermal transport at metal-semiconductor interfaces: size-dependent exponential scaling by M Zeeshan Siddique, Jaber Al Hossain, BoHung Kim

Subjects: Get full text

Characterizations and molecular dynamic simulations of broad biologically active arylidene and Quinoxaline cellulose derivatives by Mohamed S. Hasanin, Ahmed A. El-Rashedy, Ahmed K. El-Ziaty, Eslam M. Abbass, Samir Kamel

Subjects: Get full text

Unraveling the Specific Recognition Between PD-L1 and Engineered CLP002 Functionalized Gold Nanostructures: MD Simulation Studies by Micaela Giannetti, Marina Gobbo, Lucio Litti, Isabella Caligiuri, Flavio Rizzolio, Moreno Meneghetti, Claudia Mazzuca, Antonio Palleschi

Subjects: Get full text

Revealing the multi-target compounds of Sarcandra glabra identification and inhibition of novel target genes for the treatment of pancreatic cancer by Xing Liu, Jianghong Ou

Subjects: Get full text

Exploring purine analogues as inhibitors against Katanin, a microtubule severing enzyme using molecular modeling approach by Vibhuti Saxena, Pruthanka Patil, Purva Khodke, Bajarang Vasant Kumbhar

Subjects: Get full text

Efficient synthesis of N-(ethylcarbamothioyl)-1-naphthamide: X-ray structure, Hirshfeld surface analysis, DFTs, and molecular modelling investigations as selective inhibitor of alk... by Pervaiz Ali Channar, Mohammad Y. Alshahrani, Aamer Saeed, Syeda Abida Ejaz, Hafiz Muhammad Attaullah, Sajid Ali Channar, Sher Qadir, Qamar Abbas, Ulrich Flörke, Tuncer Hökelek

Subjects: Get full text

In Silico Identification of 2,4-Diaminopyrimidine-Based Compounds as Potential CK1ε Inhibitors by Axel A. Sánchez-Álvarez, Marco A. Velasco-Velázquez, Luis Cordova-Bahena

Subjects: Get full text

Integrative bioinformatics analysis to decipher common pathogenic processes in type 2 diabetes mellitus and pancreatic cancer by Faez Falah Alshehri

Subjects: Get full text

C-71980262, A novel small molecule against human papilloma virus-16 E6 (HPV-16 E6) with anticancer potency against cervical cancer: A computational guided in vitro approach by Ashish Kumar

Subjects: Get full text

Transient Interdomain Interactions Modulate the Monomeric Structural Ensemble and Self‐Assembly of Huntingtin Exon 1 by Priyesh Mohanty, Tien Minh Phan, Jeetain Mittal

Subjects: Get full text

Proper molecular level tool to explore the structure-property relationships in elastomer nanocomposites by L. Q. Zhang, J. Liu

Subjects: Get full text

Multiscale analysis of friction behavior at fretting interfaces by Zhinan Zhang, Shuaihang Pan, Nian Yin, Bin Shen, Jie Song

Subjects: “…molecular dynamics simulation…”
Get full text

Viscosity of Asphalt Binder through Equilibrium and Non-Equilibrium Molecular Dynamics Simulations by Xiancheng Hu, Xiaohan Huang, Yuanbin Zhou, Jiandong Zhang, Hongquan Lu

Subjects: Get full text

Molecular Dynamics Simulation Study of Stabilizer Association with the Val122Ile Transthyretin Variant by Kevin Morris, John DeSalvo, Iman Deanparvar, Lucus Schneider, Kaleigh Leach, Matthew George, Yayin Fang

Subjects: “…molecular dynamic simulation…”
Get full text

Anti-Butterfly Effect in Ribavirin Studied by Combined Experiment (PXRD/¹H-¹⁴N NQR Cross-Relaxation Spectroscopy), Quantum Chemical Calculations, Molecular Do... by Jolanta Natalia Latosińska, Magdalena Latosińska, Janez Seliger, Veselko Žagar, Tomaž Apih

Subjects: Get full text

Interaction of polyethylene nanoplastics with the plasma, endoplasmic reticulum, Golgi apparatus, lysosome and endosome membranes: A molecular dynamics study by Limei Xu, Zhenyu Ma, Jingyi Zhu, Zhuo Liu, Yuyang Song, Min Xiao, Jian Li, Xukai Jiang, Lushan Wang

Subjects: Get full text

Monochlorotriazinyl-β-cyclodextrin as a promising nanocarrier for pH-responsive doxorubicin delivery: Simulation and experimental validation by Fatemeh Zamani, Mohammad Dinari, Ali Yazdani, Parvin Asadi

Subjects: Get full text