Newly Developed Mimetic Peptides for Angiotensin II Type 1 Receptor Attenuate Doxorubicin-Induced c-Jun N-Terminal Kinase Activation, a Marker of Pro-Apoptotic Stress Signaling [PDF]
BiomedicinesObjectives: An ideal cardiotoxicity inhibitor targeting the angiotensin (Ang) II type 1 (AT1) receptor would be a β-arrestin-biased orthostatic ligand, which inhibits the G protein pathway and activates the β-arrestin pathway.
Yoshino Matsuo +2 more
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Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes [PDF]
PeerJ Physical Chemistry, 2020 To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated.
Jitnapa Sirirak +4 more
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Thermal response of main protease of SARS and COVID-19 via a coarse-grained approach
AIP Advances, 2022 Large-scale Monte Carlo simulations are performed to investigate local and global thermodynamic properties of the main protease in SARS (MP1) and COVID-19 (MP2) coronaviruses using a bond-fluctuating coarse-grained protein model for a range of ...
Panisak Boonamnaj +2 more
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Molecules, 2020 : A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is assessed by ab initio calculations.
Wiktor Zierkiewicz +2 more
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Serine protease MP2 activates prophenoloxidase in the melanization immune response of Drosophila melanogaster. [PDF]
PLoS ONE, 2013 In arthropods, melanization plays a major role in the innate immune response to encapsulate and kill the invasive organisms. It is mediated by a serine protease cascade and is regulated by serpins.
Chunju An +3 more
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Free Radical Isomerizations in Acetylene Bromoboration Reaction
Molecules, 2021 The experimentally motivated question of the acetylene bromoboration mechanism was addressed in order to suggest possible radical isomerization pathways for the syn-adduct.
Hugo Semrád +2 more
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OENO One, 2023 Mechanised winter pruning is increasingly being used to reduce the high costs of manual pruning. Mechanised pruning is non-selective, and for its optimal application, the definition of pruning intensity is necessary to achieve the target yield and grape
Fernando Barcia +2 more
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Genome sequencing and analysis of the first complete genome of Lactobacillus kunkeei strain MP2, an Apis mellifera gut isolate [PDF]
PeerJ, 2016 Background. The honey bee (Apis mellifera) is the most important pollinator in agriculture worldwide. However, the number of honey bees has fallen significantly since 2006, becoming a huge ecological problem nowadays.
Freddy Asenjo +6 more
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The effective fragment molecular orbital method for fragments connected by covalent bonds. [PDF]
PLoS ONE, 2012 We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins ...
Casper Steinmann +2 more
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Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals
Frontiers in Chemistry, 2020 We present an implementation of the canonical and Laplace-transformed formulation of the second-order Møller–Plesset perturbation theory under periodic boundary conditions using numerical atomic orbitals.
Honghui Shang, Jinlong Yang
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