Results 71 to 80 of about 8,826,528 (283)

The heterodimeric amino acid transporters (HAT) of the SLC7/SLC3 family: A structure−function relationships and relevance to human pathology

FEBS Letters, EarlyView.
Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise, Tiziano Mazza, Raffaella Scanga, Lara Console, Michele Galluccio, Cesare Indiveri   +5 more
wiley   +1 more source

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Molecules, 2018
This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD)
Juan Frau, Daniel Glossman-Mitnik
doaj   +1 more source

Leucine‐rich glioma inactivated 1 (LGI1) is a ganglioside‐binding protein

FEBS Letters, EarlyView.
Neuronal hyperexcitability associated with a decrease/absence of the extracellular protein LGI1 has been suggested to be primarily due to the downregulation of Kv1 channel expression. The molecular mechanisms underlying this decrease have not yet been elucidated.
Kévin Debreux, Christian Lévêque, Fodil Azzaz, Marion Sangiardi, Sarosh R Irani, Michael Seagar, Jacques Fantini, Oussama El Far   +7 more
wiley   +1 more source

Solvation Free Energies from Machine Learning Molecular Dynamics

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model.
Bonnet, Nicephore, Marzari, Nicola
core   +1 more source

A context‐dependent modulatory role for eIF6 in acquired resistance to vemurafenib in melanoma

FEBS Letters, EarlyView.
Acquired resistance to vemurafenib upregulates the translation factor eIF6 in melanoma cells. Silencing eIF6 in resistant cells reduces proliferation and partially restores drug sensitivity, whereas its overexpression increases sensitivity across melanoma lines regardless of BRAF status, via modulation of mTOR, S6K, and MAPK signaling.
George Kyriakopoulos, Antonia Petropoulou, Alexandra Anastogianni, Angelina Bania, Vassilis Stamatakis, Argyris Alexiou, Chi‐Ping Day, Glenn Merlino, Katerina Grafanaki, Constantinos Stathopoulos   +9 more
wiley   +1 more source

Soft motions encoded by the fold and mediated by conserved hinge sites drive V‐ATPase allosteric machinery and autoinhibition

FEBS Letters, EarlyView.
Vacuolar H+‐ATPase (V‐ATPase) is a multisubunit rotary proton pump that acidifies intracellular compartments. Using elastic network models, we identified conserved hinge residues that govern its large‐scale functional motions. We show that intrinsically encoded ‘soft modes’ drive critical functional transitions, including rotary catalysis and ...
Diksha Parwana, Xiaowei Bogetti, Stuti Sharma, Ivet Bahar   +3 more
wiley   +1 more source

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

, 2011
We combine the statistical\u2013mechanical 1D/3D-RISM-KH molecular theory of solvation with DFT electronic structure calculations and MD and coarse-grained DPD simulations, and apply them to study association phenomena in synthetic organic soft matter ...
Yoshida, Masaru, Liu, Xiangjun, Blinov, Nikolay, Lyubimova, Olga, Kovalenko, Andriy, Kobryn, Alexander E., Gusarov, Sergey, Alexander E. Kobryn, Olga Lyubimova, Masaru Yoshida, Nikolay Blinov, Sergey Gusarov, Andriy Kovalenko, Xiangjun Liu   +13 more
core   +1 more source

Comparing the paths of Hedgehog release in artificial and natural settings

FEBS Letters, EarlyView.
Hh morphogens require solubilization factors to overcome their tight association with the plasma membrane and signal to distant cells, but the precise functions of these factors are controversial. Here, we use published in vivo observations as the most relevant evidence to test their suggested functions and discuss contradictions and gaps between in ...
Janna Puschmann, Kay Grobe
wiley   +1 more source

Analysis of Betulin Complex Formation with Polar Solvents Using DFT Methods

Journal of Biomedical Photonics & Engineering
The efficiency of betulin extraction from plant material is highly dependent on the choice of solvent, particularly due to the role of hydrogen bonding in determining solvation behavior.
Pavel D. Filin, Pavel A. Zhulidin, Inna L. Plastun   +2 more
doaj   +1 more source

Nb2C-based MXenes for controlled cyclophosphamide delivery: role of surface functionalization and sulfur doping [PDF]

RSC Advances
A systematic first-principles study was performed to explore the pristine Nb2C, Nb2CO2, and S-doped Nb2CO2 MXenes as potential nanocarriers for cyclophosphamide (CYP) drug delivery in breast cancer therapy.
Madhumitha Govindan, Rooban Petchimuthu, Anitha Baskaran, Janani Sivasankar Kumar, Hariharan Rajalakshmi Mohanraj, Preferencial Kala Christian, Iyakutti Kombiah, Kawazoe Yoshiyuki   +7 more
doaj   +1 more source