Results 51 to 60 of about 11,438,583 (298)

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui, Emine Berrin Çınar, Fouad El Kalai, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

ELECTROSTATICS IN COMPUTER-AIDED DRUG DESIGN

TASK Quarterly, 1998
Hydrogen bonds and charge-charge interactions, determined by molecular electrostatics, play essential role in biopolymer-ligand associations. Accordingly, electrostatics is crucial in the qualitative and quantitative characterisation of the binding of ...
GABOR NARAY-SZABO, PETER MATYUS
doaj  

Microstructure‐ionisation potential relationship analysis for understanding the molecular ionisation difference of natural esters during the impulse discharge via DFT calculation

High Voltage
Understanding the impulse discharge behaviour of natural ester (NE) is crucial for its safe application in high‐voltage transformers. The ionisation potential (IP) of triglycerides plays a significant role in the process of molecular ionisation during ...
Jingwen Zhang, Jian Hao, Wenyu Ye, Junyi Zhang, Ruijin Liao   +4 more
doaj   +1 more source

Investigating transcription factor dynamics in health and disease using FRAP

FEBS Letters, EarlyView.
FRAP analysis of GFP‐tagged transcription factors reveals how molecular mobility and target engagement change in response to drug treatment. By combining live‐cell imaging, quantitative model fitting, and statistical analysis, this approach uncovers transcription factor dynamics linked to disease mechanisms, providing a powerful framework for ...
Kannan Govindaraj, Carolina Vazquez Garzon, Jose Joaquin Velasco, Janine N. Post   +3 more
wiley   +1 more source

Comparative Analysis of Electrostatic Models for Ligand Docking

Frontiers in Molecular Biosciences, 2019
The precise modeling of molecular interactions remains an important goal among molecular modeling techniques. Some of the challenges in the field include the precise definition of a Hamiltonian for biomolecular systems, together with precise parameters ...
Geraldo Rodrigues Sartori, Alessandro S. Nascimento   +1 more
doaj   +1 more source

Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes [PDF]

, 2017
Plasmonic modes in single-molecule systems have been previously identified by scaling two-electron interactions while calculating excitation energies [Bernadotte et al., J. Phys. Chem. C, 2013, 117, 1863]. Analysis of transition dipole moments for states
Balanarayan, Pananghat, Mishu Paul, Mishu, Paul, Balanarayan Pananghat   +3 more
core   +1 more source

Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions

FEBS Letters, EarlyView.
The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 more
wiley   +1 more source

In Situ X‐Ray Techniques Unraveling Charge Distribution Induced by Halogen Bonds in Solvates of an Iodo‐Substituted Squaraine Dye

Advanced Science
The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention.
Xiaoyu Ye, Jonathan Gutenthaler‐Tietze, Ruoxuan Wu, Guomin Xia, Shidang Xu, Bin Liu, Yi‐Hung Chen, Konstantin Karaghiosoff   +7 more
doaj   +1 more source

Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol

Results in Chemistry, 2023
Pyrogallol (1, 2, 3-trihydroxybenzene) was studied by computational study analysis using density functional theory (DFT), B3LYP method using 6-311++G (d, p) as basis set.
M. Amin Mir, Farah Manzer Manhas, Kim Andrews, Syed M Hasnain, Abid Iqbal, Shama Sehar, Adnan Younis   +6 more
doaj   +1 more source