Results 71 to 80 of about 11,438,583 (298)

Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators [PDF]

Long-range electrostatic effects are fundamental for describing chemical reactivity in the condensed phase. Here, we present the methodology of an efficient quantum mechanical/molecular mechanical (QM/MM) model in periodic boundary conditions (PBC ...
Simone, Bonfrate, Nicolas, Ferré, Miquel, Huix-Rotllant   +2 more
core   +2 more sources

Measurement of Flow Characteristics in a Bubbling Fluidized Bed Using Electrostatic Sensor Arrays [PDF]

, 2016
Fluidized beds are widely applied in a range of industrial processes. In order to maintain the efficient operation of a fluidized bed, the flow parameters in the bed should be monitored continuously. In this paper, electrostatic sensor arrays are used to
Yang, Yongrong, Zhang, Wenbiao, Wang, Jingdai, Yan, Yong   +3 more
core   +1 more source

From junk to function — How weak selection in eukaryotes builds new parts and drives genomic complexity

FEBS Letters, EarlyView.
How do genomes gain new functional parts? In eukaryotes, which tend to evolve under weak selection, much of the genome is junk. Palazzo and Qiu borrow the logic of Markov chains to show how non‐functional DNA becomes functional through the appearance of intermediate states, which arise due to epistasis, buffering, and biochemical messiness, allowing ...
Alexander F. Palazzo, Yi Qiu
wiley   +1 more source

σ-Hole Interactions: Perspectives and Misconceptions

Crystals, 2017
After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic ...
Peter Politzer, Jane S. Murray
doaj   +1 more source

Prospecting the protein design landscape

FEBS Letters, EarlyView.
This review outlines the current state of various protein design approaches. We discuss the current possibilities enabled by recently released tools, highlight future avenues to pursue in protein design, and underscore the crucial role of key databases and resources for successful protein design workflows.
Jakob R. Riccabona, Katharina T. Stonig, Jens Meiler, Clara T. Schoeder, Monica L. Fernández‐Quintero   +4 more
wiley   +1 more source

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

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

Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal

Acta Crystallographica Section E: Crystallographic Communications, 2020
A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction.
Muhamad Fikri Zaini, Ibrahim Abdul Razak, Wan Mohd Khairul, Suhana Arshad   +3 more
doaj   +1 more source

Calculated molecular electrostatic potential minima for modeling hydrogen bond basicity

, 2022
Molecular electrostatic potential minima used for building models from hydrogen bond basicity (see Kenny, Montanari, Prokopczyk, Ribeiro, Rodrigues (2016) Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design.
Peter Kenny (6520229)
core   +1 more source

Metastatic niche shaped by host factors influences disseminated cancer cell fate

FEBS Letters, EarlyView.
Metastasis is shaped not only by cancer cells but also by the environments they encounter. This review explores how factors such as aging, diet, the microbiome, lifestyle, and environmental exposures remodel organ‐specific niches in the lung, liver, bone, and brain, influencing where metastatic cells survive, remain dormant, or grow, and ultimately ...
Gwennan Delyth Ward, Álvaro Ruiz‐Tabas, Patricia Altea‐Manzano   +2 more
wiley   +1 more source