Hakutulokset - "molecular dynamics"

Discovery of new thymol-3,4-disubstituted thiazole hybrids as dual COX-2/5-LOX inhibitors with in vivo proof Tekijä Mostafa M. M. El-Miligy, Ahmed K. Al-Kubeisi, Rasha A. Nassra, Saad R. El-Zemity, Aly A. Hazzaa

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Semaphorin 3A-Glycosaminoglycans Interaction as Therapeutic Target for Axonal Regeneration Tekijä Yolanda Pérez, Roman Bonet, Miriam Corredor, Cecilia Domingo, Alejandra Moure, Àngel Messeguer, Jordi Bujons, Ignacio Alfonso

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Pranlukast Antagonizes CD49f and Reduces Stemness in Triple-Negative Breast Cancer Cells Tekijä Velázquez-Quesada I, Ruiz-Moreno AJ, Casique-Aguirre D, Aguirre-Alvarado C, Cortés-Mendoza F, de la Fuente-Granada M, García-Pérez C, Pérez-Tapia SM, González-Arenas A, Segura-Cabrera A, Velasco-Velázquez MA

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Machine Learning and Its Application to Reacting Flows ML and Combustion /

Sisällysluettelo: “…Introduction -- ML Algorithms, Techniques and their Application to Reactive Molecular Dynamics Simulations -- Big Data Analysis, Analytics & ML role -- ML for SGS Turbulence (including scalar flux) Closures -- ML for Combustion Chemistry -- Applying CNNs to model SGS flame wrinkling in thickened flame LES (TFLES) -- Machine Learning Strategy for Subgrid Modelling of Turbulent Combustion using Linear Eddy Mixing based Tabulation -- MILD Combustion-Joint SGS FDF -- Machine Learning for Principal Component Analysis & Transport -- Super Resolution Neural Network for Turbulent non-premixed Combustion -- ML in Thermoacoustics -- Concluding Remarks & Outlook.…”
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Crystallization Process and Simulation Calculation

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Alpha-glucosidase inhibitory activities of astilbin contained in Bauhinia strychnifolia Craib. stems: an investigation by in silico and in vitro studies Tekijä Komgrit Eawsakul, Tassanee Ongtanasup, Ngamrayu Ngamdokmai, Kingkan Bunluepuech

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Effect of the N501Y Mutation on Ligands Complexed with SARS-CoV-2 RBD: Insights on Potential Drug Candidates for COVID-19 Tekijä Camila Fonseca Amorim da Silva, Samanta Omae Camalhonte, Michell de Oliveira Almeida, Sheila Cruz Araujo, Miriam Sannomiya, João Henrique Ghilardi Lago, Kathia Maria Honorio

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Potential inhibitors of SARS-CoV-2 (COVID 19) proteases PLpro and Mpro/ 3CLpro: molecular docking and simulation studies of three pertinent medicinal plant natural components Tekijä Devvret Verma, Debasis Mitra, Manish Paul, Priya Chaudhary, Anshul Kamboj, Hrudayanath Thatoi, Pracheta Janmeda, Divya Jain, Periyasamy Panneerselvam, Rakesh Shrivastav, Kumud Pant, Pradeep K. Das Mohapatra

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Substituted Purines as High-Affinity Histamine H₃ Receptor Ligands Tekijä Christian Espinosa-Bustos, Luisa Leitzbach, Tito Añazco, María J. Silva, Andrea del Campo, Alejandro Castro-Alvarez, Holger Stark, Cristian O. Salas

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Repurposing of potential antiviral drugs against RNA-dependent RNA polymerase of SARS-CoV-2 by computational approach Tekijä Sivakumar Gangadharan, Jenifer Mallavarpu Ambrose, Anusha Rajajagadeesan, Malathi Kullappan, Shankargouda Patil, Sri Harshini Gandhamaneni, Vishnu Priya Veeraraghavan, Aruna Kumari Nakkella, Alok Agarwal, Selvaraj Jayaraman, Krishna Mohan Surapaneni

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Experimental and computational study on anti-gastric cancer activity and mechanism of evodiamine derivatives Tekijä Jingli Liu, Yingying Xue, Kaidi Bai, Fei Yan, Xu Long, Hui Guo, Hao Yan, Guozheng Huang, Jing Zhou, Yuping Tang

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Identification of Therapeutic Targets in an Emerging Gastrointestinal Pathogen <i>Campylobacter ureolyticus</i> and Possible Intervention through Natural Products Tekijä Kanwal Khan, Zarrin Basharat, Khurshid Jalal, Mutaib M. Mashraqi, Ahmad Alzamami, Saleh Alshamrani, Reaz Uddin

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Discovery of N-Containing (-)-Borneol Esters as Respiratory Syncytial Virus Fusion Inhibitors Tekijä Anastasiya S. Sokolova, Olga I. Yarovaya, Lana V. Kuzminykh, Anna A. Shtro, Artem M. Klabukov, Anastasia V. Galochkina, Yulia V. Nikolaeva, Galina D. Petukhova, Sophia S. Borisevich, Edward M. Khamitov, Nariman F. Salakhutdinov

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Methylpiperidinium Iodides as Novel Antagonists for α7 Nicotinic Acetylcholine Receptors Tekijä Jhon J. López, Jesús García-Colunga, Edwin G. Pérez, Angélica Fierro

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Identification of a hub gene VCL for atherosclerotic plaques and discovery of potential therapeutic targets by molecular docking Tekijä Chong Wu, Wei Li, Panfeng Li, Xiaoyang Niu

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In silico identification of potential inhibitors of acyl carrier protein reductase and acetyl CoA carboxylase of Plasmodium falciparum in antimalarial therapy Tekijä Elliasu Y. Salifu, James Abugri, James Abugri, Issahaku A. Rashid, Festus Osei, Joseph Atia Ayariga

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Novel <i>N</i>-Arylsulfonylindoles Targeted as Ligands of the 5-HT₆ Receptor. Insights on the Influence of C-5 Substitution on Ligand Affinity Tekijä Loreto Arrieta-Rodríguez, Daniela Espinoza-Rosales, Gonzalo Vera, Young Hwa Cho, David Cabezas, David Vásquez-Velásquez, Jaime Mella-Raipán, Carlos F. Lagos, Gonzalo Recabarren-Gajardo

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Probing the Druggablility on the Interface of the Protein-Protein Interaction and Its Allosteric Regulation Mechanism on the Drug Screening for the CXCR4 Homodimer Tekijä Liting Shen, Yuan Yuan, Yanzhi Guo, Menglong Li, Chuan Li, Xuemei Pu

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Biological evaluation and in silico studies of novel compounds as potent TAAR1 agonists that could be used in schizophrenia treatment Tekijä Yunjie Wang, Zhaofeng Liu, Jing Lu, Wenyan Wang, Lin Wang, Yifei Yang, Hongbo Wang, Liang Ye, Jianzhao Zhang, Jingwei Tian

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Evaluation of Selected CYP51A1 Polymorphisms in View of Interactions with Substrate and Redox Partner Tekijä Tadeja Režen, Iza Ogris, Marko Sever, Franci Merzel, Simona Golic Grdadolnik, Damjana Rozman

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