Results 141 to 150 of about 9,026,292 (300)

New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water

, 2016
We present a new theoretical method for rapid calculation of the solvation free energy in water by combining molecular simulation and the classical density functional theory (DFT).
Shuangliang Zhao (1558648), Jianzhong Wu (465178), Zhehui Jin (1287153)   +2 more
core   +1 more source

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +1 more source

λ-Metadynamics Approach To Compute Absolute Solvation Free Energy

, 2015
We present a new approach to combine λ dynamics with metadynamics (named λ-metadynamics) to compute free energy surfaces with respect to λ. Particularly, the λ-metadynamics method extends metadynamics to a single virtual variable λ, i.e., the coupling ...
Pan Wu (582692), Weitao Yang (1279866), Xiangqian Hu (1279863)   +2 more
core   +1 more source

VDAC Solvation Free Energy Calculation by a Nonuniform Size Modified Poisson-Boltzmann Ion Channel Model [PDF]

The Voltage-Dependent Anion Channel (VDAC) protein is the primary conduit for the regulated passage of ions and metabolites into and out of mitochondria.
Jemison, Liam, Xie, Dexuan, Stahl, Matthew, Dash, Ranjan K.   +3 more
core   +1 more source

Characterization of the key membrane protein cytochrome Cyc2 from Ghiorsea bivora

FEBS Open Bio, EarlyView.
This study reports the first detailed biochemical analysis of Cyc2TAG1_1, a cytochrome protein involved in microbial iron oxidation. We produced and purified this enzyme in E. coli, then measured its iron‐oxidizing efficiency, and characterized its electrical and structural properties.
Josiane Azizi, Alain Dolla, Frauke Baymann, Celine Rommevaux, Latifa Elantak, Helene Gaussier, Matthieu Nouailler   +6 more
wiley   +1 more source

Anion solvation in alcohols [PDF]

, 1996
Anion solvation is measured in alcohols using pump-probe pulse radiolysis and the activation energy of solvation is determined. Solvation of an anion appears to be different than excited state solvation.
Jonah, C. D., Xujia, Zhang, Lin, Yi
core  

Anti-Coulomb ion-ion interactions: A theoretical and computational study

Physical Review Research
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps one to understand the connection between the dielectric properties and the underlying forces.
Alec Wills, Anthony Mannino, Isidro Losada, Sara G. Mayo, Jose M. Soler, Marivi Fernández-Serra   +5 more
doaj   +1 more source

Molecular Merged Hypergraph Neural Network for Explainable Solvation Gibbs Free Energy Prediction

Research
Solvation free energies play a fundamental role in various fields of chemistry and biology. Accurately determining the solvation Gibbs free energy ([Formula: see text]) of a molecule in a given solvent requires a deep understanding of the intrinsic ...
Wenjie Du, Shuai Zhang, Zhaohui Cai, Xuqiang Li, Zhiyuan Liu, Junfeng Fang, Jianmin Wang, Xiang Wang, Yang Wang   +8 more
doaj   +1 more source

Fluorination: A strategy to tune the interactions of molecules and nanoscale systems with biological matter

FEBS Open Bio, EarlyView.
This minireview explores fluorination as a key strategy to optimize therapeutic molecules and nanocarriers. By incorporating different fluorinated motifs—from single atoms to linear and branched chains—drug delivery, cellular uptake, and colloidal stability can be improved and fine‐tuned.
Martina Beccalli, Beatrice Lucia Bona, Francesca Baldelli Bombelli   +2 more
wiley   +1 more source

Hydrogel platforms for 3D cardiac tissue engineering and fibrotic disease modelling

FEBS Open Bio, EarlyView.
Hydrogel‐based cardiac tissue models are advancing our understanding of heart health and disease. By incorporating electrical conductivity, aligned structures, and tunable mechanical properties, these platforms better replicate the complex environment of native heart tissue.
Harrison Porritt, Annika Winbo, Jenny Malmström   +2 more
wiley   +1 more source