Results 41 to 50 of about 291,774 (264)
Molecular dynamics simulations in photosynthesis [PDF]
Photosynthesis Research, 2020 AbstractPhotosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments, lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics (MD) simulations provide a powerful toolkit to investigate dynamical processes in (bio)molecular ensembles from the (sub)picosecond to the (sub)millisecond regime and
Nicoletta Liguori +3 more
openaire +4 more sources
Molecules, 2021 3CL-Pro is the SARS-CoV-2 main protease (MPro). It acts as a homodimer to cleave the large polyprotein 1ab transcript into proteins that are necessary for viral growth and replication.
Athanasios A. Panagiotopoulos +8 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 +2 more
wiley +1 more source
The structural integrity of human TFF1 under reducing conditions
Redox BiologyThe trefoil factor family (TFF) comprises three secretory peptides (TFF1, TFF2, TFF3) that regulate diverse physiological processes to maintain gastrointestinal mucosal integrity and homeostasis.
Dilsah Nur Elmaci +4 more
doaj +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
Entropic Effects of Interacting Particles Diffusing on Spherical Surfaces
Frontiers in Physics, 2021 We present a molecular dynamics and theoretical study on the diffusion of interacting particles embedded on the surface of a sphere. By proposing five different interaction potentials among particles, we perform molecular dynamics simulations and ...
Aldo Ledesma-Durán +4 more
doaj +1 more source
Molecular Oncology, EarlyView.Keratin 19 (KRT19) is overexpressed in high‐grade serous ovarian cancer with high levels of Kallikrein‐related peptidases (KLK) 4–7 and is associated with poor survival. In vivo analyses demonstrate that elevated KRT19 increases peritoneal tumour burden.
Sophia Bielesch +13 more
wiley +1 more source
Molecular Oncology, EarlyView.We have established a humanized orthotopic patient‐derived xenograft (Hu‐oPDX) mouse model of high‐grade serous ovarian cancer (HGSOC) that recapitulates human tumor–immune interactions. Using combined anti‐PD‐L1/anti‐CD73 immunotherapy, we demonstrate the model's improved biological relevance and enhanced translational value for preclinical ...
Luka Tandaric +10 more
wiley +1 more source
Haptic feedback for molecular simulation [PDF]
2009 IEEE/RSJ International Conference on Intelligent Robots and Systems, 2009 In this paper, a new tool dedicated to the analysis and the conception of molecules is presented. It is composed of an adaptive simulation software and a haptic device used to interact with molecules while feeling either the forces applied by the environment or the internal forces.
Bolopion, Aude +3 more
openaire +2 more sources
Thermo, 2023 3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques.
Dipankar Roy, Andriy Kovalenko
doaj +1 more source