Results 31 to 40 of about 452,634 (352)

GPU Accelerated Molecular Docking Simulation with Genetic Algorithms [PDF]

, 2016
The final publication is available at Springer via https://doi.org/10.1007/978-3-319-31153-1_10 [Abstract] Receptor-Ligand Molecular Docking is a very computationally expensive process used to predict possible drug candidates for many diseases. A faster docking technique would help life scientists to discover better therapeutics with less effort and ...
Altuntas, Serkan, Bozkus, Zeki, Fraguela, Basilio B.   +2 more
openaire   +5 more sources

Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking [PDF]

Advances in Bioinformatics, 2016
The increasing resistance to anti-tb drugs has enforced strategies for finding new drug targets againstMycobacterium tuberculosis(Mtb). In recent years enzymes associated with the rhamnose pathway in Mtb have attracted attention as drug targets. The present work is onα-D-glucose-1-phosphate thymidylyltransferase (RmlA), the first enzyme involved in the
Neeruganti Harathi, Madhusudana Pulaganti, Anuradha Cm, Suresh Kumar Chitta   +3 more
openaire   +3 more sources

Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

Marine Drugs, 2021
Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo, Ai Zhong, Qu Wang, Tongyu Zheng   +3 more
doaj   +1 more source

Molecular modeling to study dendrimers for biomedical applications [PDF]

, 2014
© 2014 by the authors; licensee MDPI; Basel; Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
Buhleier, Carbone, Florida, Helena Florindo, Hess, Klajnert, Liana Silva, Mire Zloh, Nuno Martinho, Radhika, Shaunak, Shcharbin, Steve Brocchini, Teresa Barata, Tomalia, Šebestík   +15 more
core   +3 more sources

Datasets comprising the quality validations of simulated protein-ligand complexes and SYBYL docking scores of bioactive natural compounds as inhibitors of Mycobacterium tuberculosis protein-targets

Data in Brief, 2022
Docking scores and simulation parameters to study the potency of natural compounds against protein targets in Mycobacterium tuberculosis (Mtb) were retrieved through molecular docking and in-silico structural investigation. The molecular docking datasets
Sravan Kumar Miryala, Soumya Basu, Aniket Naha, Reetika Debroy, Sudha Ramaiah, Anand Anbarasu, Saravanan Natarajan   +6 more
doaj  

Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ [PDF]

, 2017
Nucleophosmin (NPM1) is a multifunctional nucleolar protein implicated in ribogenesis, centrosome duplication, cell cycle control, regulation of DNA repair and apoptotic response to stress stimuli.
Chiarella, S, Di Matteo, A, Di Natale, C, Federici, L., Franceschini, M, Grottesi, A, Marasco, D, Paiardini, A, Rocchio, S, Travaglini-Allocatelli, C, Vitagliano, L   +10 more
core   +1 more source

Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II [PDF]

Scientific Reports, 2016
AbstractLanthionine antibiotics are an important class of naturally-occurring antimicrobial peptides. The best-known, nisin, is a commercial food preservative. However, structural and mechanistic details on nisin-lipid II membrane complexes are currently lacking.
Mulholland, Sam, Turpin, Eleanor R., Bonev, Boyan B., Hirst, J.D.   +3 more
openaire   +5 more sources

Physics-based visual characterization of molecular interaction forces [PDF]

, 2017
Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension ...
Estrada, Jorge, Guallar, Víctor, Hermosilla, Pedro, Ropinski, Timo, Vinacua Pla, Álvaro, Vázquez Alcocer, Pere Pau   +5 more
core   +4 more sources

Recent Advances in the Application of Molecular Simulation in Research on Cyclodextrin Inclusion [PDF]

Shipin Kexue, 2023
Cyclodextrin (CD) can form inclusion complexes with the guest molecule through supramolecular interaction, preserving or even enhancing the properties of the guest molecule. Molecular simulation is an important research tool to explore the interaction of
HUANG Juan, LI Taoting, YU Haiyan, CHEN Chen, YUAN Haibin, TIAN Huaixiang
doaj   +1 more source

Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents [PDF]

, 2018
The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular databases of new compounds and ...
Bruno Blanch, Luis Enrique, Enrique, Nicolás Jorge, Gavernet, Luciana, Goicoechea, Sofia, Martín, Pedro, Milesi, Verónica, Palestro, Pablo Hernán, Sabatier, Laureano Leonel, Villalba, Maria Luisa   +8 more
core   +2 more sources