Results 191 to 200 of about 596,267 (361)

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

مجلة علوم ذي قار, 2019
Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory (DFT). Based on B3LYP with 6-31(
Ali Taher Mohi
doaj  

Hydration structure of Na⁺ and K⁺ from ab initio molecular dynamics based on modern density functional theory

, 2014
Arindam Bankura, Vincenzo Carnevale, Michael L. Klein   +2 more
openalex   +1 more source

Acute caffeine treatment protects the developing retina from ischemia‐induced cell death

FEBS Open Bio, EarlyView.
Caffeine reduces cell death in the developing retina under ischemia (OGD). This effect does not involve BDNF upregulation or antioxidant pathways (NRF2/VEGF). Neuroprotection occurs mainly through adenosine A2A receptor antagonism, decreasing glutamate release and excitotoxicity, highlighting caffeine's potential as an acute neuroprotective agent in ...
Amanda Alves Nascimento, Danniel Pereira‐Figueiredo, Gabriella Grossi de Lima Dias, Gabriel Ferreira dos Santos, Mariana Rodrigues Pereira, Rafael Brito, Karin C Calaza   +6 more
wiley   +1 more source

Density Functional Theory to the Rescue of Transition-metal Chemistry [PDF]

Frederico F. Martins
openalex   +1 more source

Approximate Functionals for Multistate Density Functional Theory

Recently Lu and Gao [J. Phys. Chem. Lett. 13, 33, 7762-7769 (2022)] published a new, rigorous density functional theory for excited states and proved that the projection of the kinetic and electron repulsion operators into the subspace of the lowest ...
Alexander, Humeniuk
core   +1 more source

Early‐life high‐fat diet exposure increases Achilles tendon stiffness and induces transcriptomic alterations

FEBS Open Bio, EarlyView.
Early‐life exposure to a high‐fat diet altered intact Achilles tendons in rat offspring, making them thinner, stiffer, and molecularly distinct even without injury. These findings suggest that developmental high‐fat diet exposure may impair tendon quality and increase susceptibility to mechanical overload or tendon injury later in life.
Heyong Yin, Ziyang Yuan, Wenli Jiang, Ai Guo   +3 more
wiley   +1 more source

Sudden anaerobization in Amphibacillus xylanus increases intracellular labile ferrous iron and inhibits cell growth

FEBS Open Bio, EarlyView.
Abruptly changing from aerobic to anaerobic conditions (sudden anaerobization) induced growth inhibition and a significant increase in intracellular labile ferrous iron in the aerotolerant anaerobe Amphibacillus xylanus. We found that free flavins mediate efficient electron transfer from NADH to ferric iron under anaerobic conditions, suggesting that ...
Shinya Kimata, Yoichi Sakai, Keisuke Tanaka, Etsuro Yoshimura, Ken Kitano, Morio Ishikawa, Tadahiro Nakamoto, Tsutomu Takayama, Hirofumi Inoue, Kaho Nomura, Tomonori Suzuki, Masataka Uchino, Akira Abe, Youichi Niimura   +13 more
wiley   +1 more source

Experimental FTIR and Theoretical Investigation of the Molecular Structure and Vibrational Spectra of Terephthaloyl Chloride by Density Functional Theory

, 2015
Iosr Journals, Yunusa Umar, Sahar Abdalla   +2 more
openalex   +1 more source

Density functional theory study of the role of the metal-cation ensemble in catalytic reaction

, 2012
Density functional theory study of the role of the metal-cation ensemble in catalytic ...
孙大鹏, 李微雪
core