Results 51 to 60 of about 8,826,528 (283)
Solvation Structure and Quasidynamics of Biomolecules Steered with Effective Solvation Forces Obtained From Molecular Theory of Solvation [PDF]
Biophysical Journal, 2016 Three-dimensional reference interaction site model with Kovalenko-Hirata closure (3D-RISM-KH molecular theory of solvation) is Ornstein-Zernike type integral equation theory of liquids. Based on first principles of statistical mechanics, 3D-RISM-KH consistently accounts for effect of chemical specificities of solvent, co-solvent, ions, and ligands on ...
openaire +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 +2 more
wiley +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 +4 more
wiley +1 more source
Computational and Mathematical BiophysicsVariational implicit solvation models (VISMs) have gained extensive popularity in the molecular-level solvation analysis of biological systems due to their cost-effectiveness and satisfactory accuracy.
Shao Yuanzhen, Chen Zhan, Zhao Shan
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Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri DergisiThe electronic properties of 2-((4-hydroxyphenyl)(pyrrolidin-1-yl)methyl)phenol were investigated under neutral and protonated conditions in the gas phase and aqueous solution using density functional theory (DFT).
Yeliz Ulaş
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FEBS Letters, EarlyView.Animals must match their growth rate to available nutrients. We show that in Drosophila larvae, the nutrient‐sensing TOR kinase controls growth by regulating levels of TFAM, a key regulator of mitochondrial function, in the adipose tissue. When nutrients are abundant, high TOR activity suppresses TFAM, lowering mitochondrial bioenergetic activity and ...
Shrivani Sriskanthadevan‐Pirahas +4 more
wiley +1 more source
GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions
ADMET and DMPK, 2020 Rational drug design featuring explicit solubility considerations can greatly benefit from molecular dynamics simulations, as they allow for the prediction of the Gibbs free energy of solvation and thus relative solubilities.
Andreas Mecklenfeld, Gabriele Raabe
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Ligand‐dependent transcriptional heterogeneity in cell cycle gene expression delays G1/S entry
FEBS Letters, EarlyView.EGF and HRG induce distinct G1/S progression programs in ErbB2‐amplified BT474 breast cancer cells. Despite activating the potent ErbB2–ErbB3 heterodimer, HRG does not accelerate cell‐cycle entry. Instead, EGF promotes earlier restriction‐point passage via ERK–FOS signaling, whereas HRG activates the AKT–MYC axis, driving transcriptional heterogeneity ...
Ririn Rahmala Febri +5 more
wiley +1 more source
Fluoride solvation-the case of the missing ion [PDF]
, 1991 The thermodynamics of fluoride ion solvation in nonaqueous and mixed aqueous solvents are reviewed. Gibbs energies of transfer , ∆tG⁰ (F -) H20-s , indicate that the solvation of the fluoride ion is dominated by hydrogen bonding.
Hefter, G.T.
core
Beni-Suef University Journal of Basic and Applied Sciences, 2017 In this study, the anaesthetic compound 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide (DEAL) was optimized with the B3LYP-6-311+G (d, p) density functional theory method.
J. Deva Anban +2 more
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