Results 101 to 110 of about 27,702,554 (344)

Molecular Modeling in Drug Design [PDF]

Molecules, 2019
This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges [...]
Outi M. H. Salo-Ahen, Rebecca C. Wade, Rebecca C. Wade   +2 more
openaire   +5 more sources

Insights into the renal pathophysiology in Hermansky‐Pudlak syndrome‐1 from urinary extracellular vesicle proteomics and a new mouse model

FEBS Letters, Volume 599, Issue 7, Page 1055-1074, April 2025.
Hermansky‐Pudlak syndrome type 1 (HPS‐1) is a rare, autosomal recessive disorder with poorly understood renal involvement. Urinary extracellular vesicle (uEV) proteomics and a novel Hps1 mouse model reveal mitochondrial abnormalities and lipid accumulation in HPS‐1 kidney proximal tubule cells. Serum ApoA1 correlates with kidney function in our patient
Dawn M. Maynard, Bernadette R. Gochuico, Hadass Pri Chen, Christopher K. E. Bleck, Patricia M. Zerfas, Wendy J. Introne, William A. Gahl, May C. V. Malicdan   +7 more
wiley   +1 more source

Probabilistic Generative Deep Learning for Molecular Design [PDF]

arXiv, 2019
Probabilistic generative deep learning for molecular design involves the discovery and design of new molecules and analysis of their structure, properties and activities by probabilistic generative models using the deep learning approach. It leverages the existing huge databases and publications of experimental results, and quantum-mechanical ...
arxiv  

Molecular Property Prediction Based on Graph Structure Learning [PDF]

arXiv, 2023
Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in improving prediction performance.
arxiv  

Residues R177 and S178 of the human Na+/H+ antiporter NHA2 are involved in its inhibition by the flavonoid phloretin

FEBS Letters, Volume 599, Issue 6, Page 901-911, March 2025.
The human Na+/H+ antiporter NHA2 transports Na+ or Li+ in exchange for protons across cell membranes, and its dysfunction results in various pathologies, e.g., fertility disorders, hypertension, or diabetes. This work provides the molecular characterization of interactions of NHA2 with its specific inhibitor phloretin, which can be helpful for the ...
Olga Zimmermannova, Martin Kubeš, Tereza Przeczková, Gal Masrati   +3 more
wiley   +1 more source

Transport of Molecular Motor Dimers in Burnt-Bridge Models

, 2007
Dynamics of molecular motor dimers, consisting of rigidly bound particles that move along two parallel lattices and interact with underlying molecular tracks, is investigated theoretically by analyzing discrete-state stochastic continuous-time burnt ...
Alexander Yu Morozov, Anatoly B Kolomeisky, Artyomov M N, Bray D, Howard J, Lodish H   +5 more
core   +1 more source

Understanding molecular representations in machine learning: The role of uniqueness and target similarity [PDF]

, 2016
The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and ...
Bing Huang, Koch W., Muto Y., O. Anatole von Lilienfeld, Szabo A.   +4 more
core   +2 more sources

A Molecular-Mechanical Model of the Microtubule [PDF]

Biophysical Journal, 2005
Dynamic instability of MTs is thought to be regulated by biochemical transformations within tubulin dimers that are coupled to the hydrolysis of bound GTP. Structural studies of nucleotide-bound tubulin dimers have recently provided a concrete basis for understanding how these transformations may contribute to MT dynamic instability.
Elena A. Ermakova, Fazly I. Ataullakhanov, J. Richard McIntosh, Ekaterina L. Grishchuk, Maxim I. Molodtsov, Emmanuil E. Shnol   +5 more
openaire   +3 more sources

Cytosolic‐enhanced dark Epac‐based FRET sensors allow for intracellular cAMP detection in live cells via FLIM

FEBS Letters, Volume 599, Issue 7, Page 1075-1085, April 2025.
We describe a novel set of Epac‐based FRET‐FLIM biosensors with improved fully cytosolic distribution, achieved without compromising the state‐of‐the‐art performance of our original designs, for detecting cAMP dynamics in real time in live cells with high precision and reliability.
Giulia Zanetti, Jeffrey B. Klarenbeek, Kees Jalink   +2 more
wiley   +1 more source

Molecular Programming Pseudo-code Representation to Molecular Electronics [PDF]

Journal of Computing, Volume 2, Issue 5, May 2010, 2010
This research paper is proposing the idea of pseudo code representation to molecular programming used in designing molecular electronics devices. Already the schematic representation of logical gates like AND, OR, NOT etc.from molecular diodes or resonant tunneling diode are available.
arxiv