Results 81 to 90 of about 291,728 (311)
Crystal Structure Prediction and Intermolecular Interaction Study of CL-20/NQ Cocrystal Explosive
四川大学学报. 自然科学版, 2016 Density functional theory was employed to investigate the four structures (a, b, c, d) of CL-20/NQ cocrystal. The intermolecular interaction, explosive property, and crystal structure were analyzed and predicted in this paper.
GOU Rui-Jun +5 more
doaj
IUCrJ, 2018 This paper presents experimental charge-density studies of cytosinium chloride, adeninium chloride hemihydrate and guaninium dichloride crystals based on ultra-high-resolution X-ray diffraction data and extensive theoretical calculations.
Prashant Kumar +3 more
doaj +1 more source
Phosphoinositides and inositol phosphates as molecular glues
FEBS Letters, EarlyView.Inositol phosphates (IPs) and phosphoinositides (PIPs) regulate diverse eukaryotic processes. Beyond recruiting signaling proteins or acting as structural cofactors, recent studies suggest they mediate protein–protein interactions as natural molecular glues.
Aleshia Seaton‐Terry +9 more
wiley +1 more source
Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source
Electrostatic Potential Profile Generator for Two-Dimensional Semiconductor Devices [PDF]
, 2020 As efficiency is one of the bottlenecks of device simulation, we propose to employ deep neural networks to generate two-dimensional electrostatic potential profiles for efficiency.
Jonghyun Choi +5 more
core +1 more source
Electrostatic Embedding of Machine Learning Potentials
Journal of Chemical Theory and Computation, 2022 This work presents a variant of an electrostatic embedding scheme that allows the embedding of arbitrary machine learned potentials trained on molecular systems in vacuo. The scheme is based on physically motivated models of electronic density and polarizability, resulting in a generic model without relying on an exhaustive training set.
openaire +3 more sources
FEBS Letters, EarlyView.Inositol pyrophosphates are energy‐rich signaling molecules that perform critical functions in cells. Three different families of phosphatases hydrolyze the β phosphate of the inositol pyrophosphate molecules: two have narrow specificities and one is promiscuous.
Ronda J. Rolfes
wiley +1 more source
Electric potential and ion drag force in highly collisional complex plasma [PDF]
, 2008 This PhD thesis is a cumulative dissertation that consists of three papers. The first paper describes the qualitative as well as quantitative nature of the electrostatic potential behind a macroparticle in a drifting collisional plasma and also the ion
Chaudhuri, M., Chaudhuri, Manis
core
Patterns in hydrogen bonding via electrostatic potential topography [PDF]
, 1997 Topography of molecular electrostatic potential has been explored for understanding the primitive binding patterns in hydrogen bonded complexes. A linear relationship has been found between the distance of an atom from the minimum in the electrostatic ...
Pravin K. Bhadane +3 more
core +1 more source
Study on wetting effect of multi-component surfactant compounding on bituminous coal
Meikuang AnquanSurfactant is a substance that is soluble in water and can significantly reduce the surface tension of the solution, which can effectively solve the problem of dust hazards in the underground mining work of coal mines.
Jingyan JIN +5 more
doaj +1 more source