Search Results - "LUQUE, F"

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches by Vázquez, Javier, López, Manel, Gibert, Enric, Herrero, Enric, Luque, F Javier

“…Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety of computational approaches, which are generally classified as…”
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MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories by Schmidtke, Peter, Bidon-Chanal, Axel, Luque, F. Javier, Barril, Xavier

“…Motivation: A variety of pocket detection algorithms are now freely or commercially available to the scientific community for the analysis of static protein…”
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Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters by Zgarbová, Marie, Luque, F. Javier, Šponer, Jiří, Cheatham, Thomas E, Otyepka, Michal, Jurečka, Petr

“…We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al. AMBER force field for DNA simulations. The new parameters, denoted as…”
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Frontiers in Molecular Dynamics Simulations of DNA by Pérez, Alberto, Luque, F. Javier, Orozco, Modesto

“…It has been known for decades that DNA is extremely flexible and polymorphic, but our knowledge of its accessible conformational space remains limited…”
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Frontiers in Computational Chemistry for Drug Discovery by Luque, F Javier

“…Computational methods pervade almost all aspects of drug discovery [...]…”
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Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design by Schmidtke, Peter, Luque, F. Javier, Murray, James B, Barril, Xavier

“…Time scale control of molecular interactions is an essential part of biochemical systems, but very little is known about the structural factors governing the…”
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Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets by Luque, F. Javier, Muñoz-Torrero, Diego

“…Conspectus The enzyme acetylcholinesterase (AChE) hydrolyzes the neurotransmitter acetylcholine (ACh) at cholinergic synapses of the peripheral and central…”
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Binding Site Detection and Druggability Index from First Principles by Seco, Jesus, Luque, F. Javier, Barril, Xavier

“…In drug discovery, it is essential to identify binding sites on protein surfaces that drug-like molecules could exploit to exert a biological effect. Both…”
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Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids by Svozil, Daniel, Šponer, Judit E, Marchan, Ivan, Pérez, Alberto, Cheatham, Thomas E, Forti, F, Luque, F. Javier, Orozco, Modesto, Šponer, Jiří

“…The anionic sugar−phosphate backbone of nucleic acids substantially contributes to their structural flexibility. To model nucleic acid structure and dynamics…”
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Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design by Ginex, Tiziana, Vázquez, Javier, Estarellas, Carolina, Luque, F.Javier

“…The expansion of the chemical space to tangible libraries containing billions of synthesizable molecules opens exciting opportunities for drug discovery, but…”
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Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors by Di Pietro, Ornella, Juárez-Jiménez, Jordi, Muñoz-Torrero, Diego, Laughton, Charles A, Luque, F Javier

“…The critical role of BACE-1 in the formation of neurotoxic ß-amyloid peptides in the brain makes it an attractive target for an efficacious treatment of…”
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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model by Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.

“…Within the scope of SAMPL7 challenge for predicting physical properties, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum…”
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Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer’s Disease by Bolea, Irene, Juárez-Jiménez, Jordi, de los Rı́os, Cristóbal, Chioua, Mourad, Pouplana, Ramón, Luque, F. Javier, Unzeta, Mercedes, Marco-Contelles, José, Samadi, Abdelouahid

“…A new family of multitarget molecules able to interact with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamino oxidase…”
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Binding of Cholesterol to the N‑Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations by Valdivia, Aitor, Luque, F. Javier, Llabrés, Salomé

“…Cholesterol is a fat-like substance with a pivotal physiological relevance in humans, and its homeostasis is tightly regulated by various cellular processes,…”
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Computational Study of the Aza‐Michael Addition of the Flavonoid (+)‐Taxifolin in the Inhibition of β‐Amyloid Fibril Aggregation by Ginex, Tiziana, Trius, Marta, Luque, F. Javier

“…Inhibition of abnormal protein self‐aggregation is an attractive strategy against amyloidogenic diseases, but has found limited success due to the complexity…”
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On the Binding of Congo Red to Amyloid Fibrils by Espargaró, Alba, Llabrés, Salomé, Saupe, Sven J., Curutchet, Carles, Luque, F. Javier, Sabaté, Raimon

“…Amyloids are characterized by their capacity to bind Congo red (CR), one of the most used amyloid‐specific dyes. The structural features of CR binding were…”
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Searching for effective antiviral small molecules against influenza A virus: A patent review by Ginex, Tiziana, Luque, F Javier

“…Despite the current interest caused by SARS-Cov-2, influenza continues to be one of the most serious health concerns, with an estimated 1 billion cases across…”
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Dynamics of B-DNA on the Microsecond Time Scale by Pérez, Alberto, Luque, F. Javier, Orozco, Modesto

“…We present the first microsecond MD simulation of B-DNA. Trajectory shows good agreement with available data and clarifies the μs dynamics of DNA. The duplex…”
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Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV‑1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies by Huang, Boshi, Ginex, Tiziana, Luque, F. Javier, Jiang, Xiangyi, Gao, Ping, Zhang, Jian, Kang, Dongwei, Daelemans, Dirk, De Clercq, Erik, Pannecouque, Christophe, Zhan, Peng, Liu, Xinyong

“…Two series of new pyridyl-bearing fused bicyclic analogues designed to target the dual-tolerant regions of the non-nucleoside reverse transcriptase inhibitor…”
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Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity by Aledavood, Elnaz, Moraes, Gleiciane, Lameira, Jeronimo, Castro, Ana, Luque, F. Javier, Estarellas, Carolina

“…Mammalian AMP-activated protein kinase (AMPK) is a Ser/Thr protein kinase with a key role as a sensor in cellular energy homeostasis. It has a major role in…”
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