A transferable artificial neural network model for atomic forces in nanoparticles
, 2018 We have designed a new method to fit the energy and atomic forces using a single artificial neural network (SANN) for any number of chemical species present in a molecular system.
Bulusu, Satya S., Jindal, Shweta
core +1 more source
Imeglimin attenuates liver fibrosis by inhibiting vesicular ATP release from hepatic stellate cells
FEBS Letters, EarlyView.Imeglimin, at clinically relevant concentrations, inhibits vesicular ATP accumulation and release from hepatic stellate cells, thereby attenuating purinergic signaling and reducing fibrogenic activation. This mechanism reveals a newly identified antifibrotic action of imeglimin beyond glycemic control.
Seiji Nomura +8 more
wiley +1 more source
Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM
FEBS Letters, EarlyView.Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley +1 more source
Malaria Journal, 2021 Background Emergence of cross-resistance to current anti-malarial drugs has led to an urgent need for identification of potential compounds with novel modes of action and anti-malarial activity against the resistant strains.
Phuong Thuy Viet Nguyen +15 more
doaj +1 more source
Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood–Brain Barrier of Quercetin Analogues [PDF]
, 2023 Nebojša Pavlović +6 more
openalex +1 more source
RAD50 missense variants differentially affect the DNA damage response and mitotic progression
FEBS Letters, EarlyView.RAD50 incorporates into the MRN complex and initiates the DNA damage response. Furthermore, RAD50 promotes mitotic progression. RAD50 missense variants capable of forming an MRN complex supported the DNA damage response and mitotic features to different extents in complementation experiments, indicating these functions are separable and might impact ...
Hanna Redeker +9 more
wiley +1 more source
The influence of certain molecular descriptors of fecal elimination of angiotensin II receptor antagonists [PDF]
Archives of Biological Sciences, 2015 Angiotensin II receptor antagonists (ARBs) modulate the function of the renin-angiotensin-aldosterone system and are commonly prescribed antihypertensive drugs, especially in patients with renal failure.
Trbojević-Stanković Jasna B. +4 more
doaj +1 more source
Eccentric connectivity index [PDF]
, 2010 The eccentric connectivity index $\xi^c$ is a novel distance--based molecular structure descriptor that was recently used for mathematical modeling of biological activities of diverse nature. It is defined as $\xi^c (G) = \sum_{v \in V (G)} deg (v) \cdot
Ilić, Aleksandar
core
Scalable Similarity Search for Molecular Descriptors
, 2017 Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which represent rich ...
A Leach +11 more
core +1 more source
Mapping the evolution of mitochondrial complex I through structural variation
FEBS Letters, EarlyView.Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin +2 more
wiley +1 more source