Bilaketaren emaitzak - "molecular dynamics"

Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor nork Gabriella Caminati, Maria Raffaella Martina, Stefano Menichetti, Piero Procacci

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Improving Properties of Podophyllic Aldehyde-Derived Cyclolignans: Design, Synthesis and Evaluation of Novel Lignohydroquinones, Dual-Selective Hybrids against Colorectal Cancer Ce... nork Ángela-Patricia Hernández, Paula Díez, Pablo A. García, Martín Pérez-Andrés, Anzhela Veselinova, Pablo G. Jambrina, Arturo San Feliciano, David Díez, Manuel Fuentes, Mᵃ Ángeles Castro

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Identification of a novel SPT inhibitor WXP-003 by docking-based virtual screening and investigation of its anti-fungi effect nork Xin Wang, Xin Yang, Xin Sun, Yi Qian, Mengyao Fan, Zhehao Zhang, Kaiyuan Deng, Zaixiang Lou, Zejun Pei, Jingyu Zhu

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Monofunctional Heme-Catalases nork Wilhelm Hansberg

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An in silico investigation of 1,2,4-triazole derivatives as potential antioxidant agents using molecular docking, MD simulations, MM-PBSA free energy calculations and ADME predict... nork Yevhen Karpun, Sergiy Fedotov, Anastasiia Khilkovets, Yuriy Karpenko, Volodymyr Parchenko, Yana Klochkova, Yuliia Bila, Iryna Lukina, Natalia Nahorna, Volodymyr Nahornyi

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Application of Ligand- and Structure-Based Prediction Models for the Design of Alkylhydrazide-Based HDAC3 Inhibitors as Novel Anti-Cancer Compounds nork Emre F. Bülbül, Dina Robaa, Ping Sun, Fereshteh Mahmoudi, Jelena Melesina, Matthes Zessin, Mike Schutkowski, Wolfgang Sippl

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Structural analysis of cannabinoids against EGFR-TK leads a novel target against EGFR-driven cell lines nork Thomanai Lamtha, Lueacha Tabtimmai, Napat Songtawee, Natthasit Tansakul, Kiattawee Choowongkomon

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Inhibitory mechanism of peptides with a repeating hydrophobic and hydrophilic residue pattern on interleukin-10 nork Guoying Ni, Yuejian Wang, Scott Cummins, Shelley Walton, Kate Mounsey, Xiaosong Liu, Ming Q. Wei, Tianfang Wang

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Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying nork Johanna Dieplinger, Christina Moser, Gerhard König, Joana T. Pinto, Amrit Paudel

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Supercomputing Frontiers 7th Asian Conference, SCFA 2022, Singapore, March 1-3, 2022, Proceedings /

Aurkibidea: “...Vapor condensation under electric field: A study using molecular dynamics simulation -- High performance parallel LOBPCG method for large Hamiltonian derived from Hubbard model on multi-GPU systems -- The effect of wing mass and wing elevation motion during insect forward flight -- On the Difference between Shared Memory and Shared Address Space in HPC Communication -- Evaluating GPU Programming Models for the LUMI Supercomputer -- Memory hierarchy -- HPC cloud platform, container image configuration workflow -- scheduling -- .Evaluating methods of transferring large datasets -- Service Function Chaining Design & Implementation Using Network Service Mesh in Kubernetes....”
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First-Principles Approaches to Metals, Alloys, and Metallic Compounds nork Richard Dronskowski (Ed.)

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Symmetry in Complex Systems

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Molecular determinants of μ-conotoxin KIIIA interaction with the human voltage-gated sodium channel NaV1.7 nork Ian H. Kimball, Phuong T. Nguyen, Baldomero M. Olivera, Jon T. Sack, Jon T. Sack, Vladimir Yarov-Yarovoy, Vladimir Yarov-Yarovoy

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Identification of high-affinity Monoamine oxidase B inhibitors for depression and Parkinson's disease treatment: bioinformatic approach of drug repurposing nork Moyad Shahwan, Moyad Shahwan, Pratibha Prasad, Pratibha Prasad, Dharmendra Kumar Yadav, Nojood Altwaijry, Mohd Shahnawaz Khan, Anas Shamsi

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Molecular Design of Interfaces of Model Food Nanoemulsions: A Combined Experimental and Theoretical Approach nork Tamara Martínez-Senra, Sonia Losada-Barreiro, Jose M. Hermida-Ramón, Ana M. Graña, Carlos Bravo-Díaz

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Antiviral Activity of Flavonoids from Geopropolis of the Brazilian Jandaira Bee against Zika and Dengue Viruses nork Poliana Gomes da Silva, Elton José Ferreira Chaves, Tania Maria Sarmento Silva, Gerd Bruno Rocha, Willyenne Marília Dantas, Ronaldo Nascimento de Oliveira, Lindomar José Pena

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Structural Adaptation of the Single-Stranded DNA-Binding Protein C-Terminal to DNA Metabolizing Partners Guides Inhibitor Design nork Attila Tököli, Brigitta Bodnár, Ferenc Bogár, Gábor Paragi, Anasztázia Hetényi, Éva Bartus, Edit Wéber, Zsófia Hegedüs, Zoltán Szabó, Gábor Kecskeméti, Gerda Szakonyi, Tamás A. Martinek

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2-Mercaptobenzimidazole clubbed hydrazone for Alzheimer's therapy: In vitro, kinetic, in silico, and in vivo potentials nork Farida Begum, Najeeb Ur Rehman, Ajmal Khan, Sajid Iqbal, Rehan Zafar Paracha, Jalal Uddin, Ahmed Al-Harrasi, Muhammad Arif Lodhi

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Identification of a Potential Peptide Inhibitor of SARS-CoV-2 Targeting its Entry into the Host Cells nork Mirza S. Baig, Manikandan Alagumuthu, Sajjan Rajpoot, Uzma Saqib

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Advances in Research on the Activity Evaluation, Mechanism and Structure-Activity Relationships of Natural Antioxidant Peptides nork Baoting Xu, Qin Dong, Changxia Yu, Hongyu Chen, Yan Zhao, Baosheng Zhang, Panling Yu, Mingjie Chen

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