Search Results - "Ireta, Joel"

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions by Tkatchenko, Alexandre, Rossi, Mariana, Blum, Volker, Ireta, Joel, Scheffler, Matthias

“…Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment…”
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On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides by Nochebuena, Jorge, Ireta, Joel

“…Some health disturbances like neurodegenerative diseases are associated to the presence of amyloids. GNNQQNY and NNQQNY peptides are considered as prototypical…”
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On the Accuracy of DFT for Describing Hydrogen Bonds:  Dependence on the Bond Directionality by Ireta, Joel, Neugebauer, Jörg, Scheffler, Matthias

“…A set of representative hydrogen bonded dimers has been studied employing density functional theory (DFT) in the Perdew, Burke, and Ernzerhof (PBE) generalized…”
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Interlaminar Anionic Transport in Layered Double Hydroxides: Estimation of Diffusion Coefficients by Nieto-Malagón, Guillermo, Cuautli, Cristina, Ireta, Joel

“…Layered double hydroxides (LDHs) are materials with capacity of conducting anions. To get insight into the mechanisms controlling LDH intrinsic anionic…”
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Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach by Castro, Guadalupe, Cruz‐Borbolla, Julián, Galván, Marcelo, Guevara‐García, Alfredo, Ireta, Joel, Matus, Myrna H., Meneses‐Viveros, Amilcar, Ignacio Perea‐Ramírez, Luis, Pescador‐Rojas, Miriam

“…The hydrodesulfurization (HDS) process is widely used in the industry to eliminate sulfur compounds from fuels. However, removing dibenzothiophene (DBT) and…”
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Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory by Ireta, Joel

“…To fold a solvated peptide into a helical conformation, water molecules solvating the peptide group must be removed before the formation of the…”
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Microsolvation Effect on the Twist of β-sheets by Ireta, Joel

“…Under certain circumstances β-sheets prefer to be twisted instead of flat. To get insight into the reasons of such preference, bare and microsolvated parallel…”
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Theoretical Study of the Intrinsic Conformational Preferences and Microsolvation Effect on the Self-Assembly of Hydrophobic L-Dipeptides by Adasme Carreno, Francisco, Caballero, Julio, Ireta, Joel

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Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation by Ireta, Joel

“…Microsolvation of a polyalanine chain in a fully extended structure (FES) and polyproline II conformation (PP‐II) is studied using density functional theory…”
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Understanding the Packing of Amyloidogenic Peptide Segments using Electronic Structure Calculations by Munoz Gutierrez, Camila, Alzate Morales, Jans, Ireta, Joel

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PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations by Adasme-Carreño, Francisco, Caballero, Julio, Ireta, Joel

“…The secondary structure is important in protein structure analysis, classification, and modeling. We have developed a novel method for secondary structure…”
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Density functional theory study of the conformational space of an infinitely long polypeptide chain by Ireta, Joel, Scheffler, Matthias

“…The backbone conformational space of infinitely long polyalanine is investigated with density-functional theory and mapping the potential energy surface in…”
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Theoretical Study of the Catalytic Performance of Activated Layered Double Hydroxides in the Cyanoethylation of Alcohols by Cuautli, Cristina, Valente, Jaime S, Conesa, J. C, Ganduglia-Pirovano, M. Verónica, Ireta, Joel

“…The layered double hydroxides (LDHs) containing Mg2+, Al3+, and OH– (MgAl-OH), commonly known as meixnerite, meixnerite-like, or activated LDH, act as catalyst…”
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On the van der Waals interactions and the stability of polypeptide chains in helical conformations by Nochebuena, Jorge, Ramírez, Ana, Ireta, Joel

“…In this work, we aim to investigate the contribution of van der Waals (vdW) interactions to the stability of polypeptides in helical conformations studying…”
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Insight Into the Dipeptide Self-Assembly Process Using Density Functional Theory by González-Díaz, Norma E, López-Rendón, Roberto, Ireta, Joel

“…Hydrophobic dipeptides like l-Ala-l-Val (AV), l-Val-l-Ala (VA), l-Ala-l-Ile (AI), l-Ile-l-Ala (IA), l-Val-l-Val (VV), l-Ile-l-Val (IV) and l-Val-l-Ile (VI),…”
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Hydrogen bonding capabilities of group 14 homologues of HCN and HNC by Bautista-Renedo, Joanatan M, Reyes-Pérez, Horacio, Cuevas-Yáñez, Erick, Barrera-Díaz, Carlos, González-Rivas, Nelly, Ireta, Joel

“…This study is directed towards assessing hydrogen bond acceptor/donor capabilities of heavier group 14 homologues of HCN and HNC. A structural, energetic and…”
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A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix by Ismer, Lars, Ireta, Joel, Neugebauer, Jörg

“…We have employed density functional theory to determine the temperature dependence of the intrinsic stability of an infinite poly-L-alanine helix. The most…”
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Energetics of Infinite Homopolypeptide Chains: A New Look at Commonly Used Force Fields by Penev, Evgeni, Ireta, Joel, Shea, Joan-Emma

“…We present a novel method for comparing the long-range part of force fields in the presence of a maximally cooperative network of nonbonded interactions. The…”
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First-Principles Free-Energy Analysis of Helix Stability:  The Origin of the Low Entropy in π Helices by Ismer, Lars, Ireta, Joel, Neugebauer, Jörg

“…The temperature dependence of the stability of infinite poly-L-alanine α, π, and 310 helices with respect to the fully extended structure (FES) is calculated…”
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Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite α-Helices by Ireta, Joel, Neugebauer, Jörg, Scheffler, Matthias, Rojo, Arturo, Galván, Marcelo

“…We studied the energetics of finite and infinite polyalanine chains in the α-helical and extended structure by employing density-functional theory. On the…”
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