Results 41 to 50 of about 8,716,920 (283)
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
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite
Molecules, 2023 In poorly consolidated carbonate rock reservoirs, solids production risk, which can lead to increased environmental waste, can be mitigated by injecting formation-strengthening chemicals. Classical atomistic molecular dynamics (MD) simulation is employed
Keat Yung Hue +5 more
doaj +1 more source
Electrostatic screening in molecular dynamics simulations [PDF]
"Protein Engineering, Design and Selection", 1991 The screened Coulombic potential has been shown to describe satisfactorily equilibrium properties like pK shifts, the effects of charged groups on redox potentials and binding constants of metal ions. To test how well the screening of the electrostatic potential describes the dynamical trajectory of a macromolecular system, a series of comparative ...
Solmajer T, Mehler EL
openaire +3 more sources
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
Molecular dynamics simulations of detonation instability [PDF]
Physical Review E, 2008 7 pages, 6 figures. Submitted to Phys. Rev. E Minor edits.
Heim, Andrew J. +3 more
openaire +3 more sources
Liver organoids: modelling complexity in homeostasis and disease
FEBS Letters, EarlyView.Studying liver in vitro has been challenging because simple 2D cell cultures fail to capture liver's cellular and architectural complexity. To bridge this gap, scientists increasingly use organoids, 3D liver models which better mimic liver composition and function. This review examines recent advances in liver organoid complexity and realism, discusses
Anna M. Dowbaj, Meritxell Huch
wiley +1 more source
Molecular dynamics simulation of plane poiseuille flow in nanochannels [PDF]
, 2009 This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
2nd Micro and Nano Flows Conference (MNF2009) +4 more
core +6 more sources
Molecular dynamics simulation of macromolecules using graphics processing unit
, 2010 Molecular dynamics (MD) simulation is a powerful computational tool to study the behaviour of macromolecular systems. However, many simulations in this field are limited in spatial or temporal scale by the available computational resource.
Li, Jinghai +6 more
core +1 more source
Emerging experimental and computational methods for studying redox‐regulated structural transitions
FEBS Letters, EarlyView.Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass +2 more
wiley +1 more source
Molecular dynamics simulation of multi-pass nano-grinding process
MATEC Web of Conferences, 2018 Grinding involves the use of a large number of micrometric abrasive grains in order to remove material from workpiece surface efficiently and finally render a high quality surface. More specifically, grinding in the nano-metric level serves for attaining
Karkalos Nikolaos E. +1 more
doaj +1 more source