Author notes These authors contributed equally: Renu Wadhwa and Neetu Singh Yadav. Authors and Affiliations AIST-INDIA DAILAB, DBT-AIST International Center for Translational and Environmental Research (DAICENTER), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305 8565...
Lecture notes in computational science and engineering Jan 20023被引用 0笔记PDF 引用 收藏 摘要原文 This article describes a collection of model problems for aiding numerical analysts, code developers and others in the design of computational methods for molecular dynamics (MD) simulation. Common ty...
This group notes that they are trying to develop an accurate description of oxide transport in YSZ so that force fields for various catalysts can be used to enable simulation of critical processes of these materials and interfaces and subsequent optimization at the interface-level. Moving to the ...
Polymer molecules can form organized structures near the surfaces, causing a considerable slowdown in dynamic properties of the polymer.doi:10.1142/9789814343909_0009Hossein EslamiPhysics, Chemistry and Applications of Nanostructures - Reviews and Short Notes - International Conference Nanomeeting – 2011...
Protein allostery is a biological process facilitated by spatially long-range intra-protein communication, whereby ligand binding or amino acid change at a distant site affects the active site remotely. Molecular dynamics (MD) simulation provides a power
Author notes These authors contributed equally: Jiandong Yuan and Wenlang Liu. These authors jointly supervised this work: Jiandong Yuan, Hao Liu and Zheng Zheng Authors and Affiliations BrightGene Bio-Medical Technology Co., Ltd, Suzhou, 215000, People’s Republic of China Jiandong Yuan, Yangqing...
This situation was considered when the user already has Gromacs installed in his laboratory and only wants to facilitate the execution of the simulation commands sequence. But if the researcher chooses to execute the complete dynamic on the web server, just click on 'Execute' and the server will...
Conference paper pp 68–78 Cite this conference paper Advances in Bioinformatics and Computational Biology(BSB 2008) Diego E. B. Gomes, Roberto D. Lins, Pedro G. Pascutti, Tjerk P. Straatsma& Thereza A. Soares Part of the book series:Lecture Notes in Computer Science((LNBI,volume 5167)...
the closed-loop search, the MI-designed oil molecule is synthesized and its viscosity performance is experimentally examined. Finally, we inductively analyze the obtained large data to guide the development of lubricants. The technical details are provided in the Methods section andSupplementary Notes....
Virtual screening against Delta variant RBD, followed by molecular dynamics (MD) simulation and MM-GBSA binding energy calculations, to better estimate the binding affinity, has led to the identification of several lead candidates that possess potential therapeutic activity against Delta and may be ...