Results 31 to 40 of about 321,840 (265)

Lipid regulation of hERG1 channel function

Nature Communications, 2021
The lipid regulation of mammalian ion channel function has emerged as a fundamental mechanism in the control of electrical signalling and transport specificity.
Williams E. Miranda, Jiqing Guo, Haydee Mesa-Galloso, Valentina Corradi, James P. Lees-Miller, D. Peter Tieleman, Henry J. Duff, Sergei Yu. Noskov   +7 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

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

DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex

Scientific Reports
The hydrogen-bond charge transfer complex (HB-CTC) formed between the donor, 1,10-phenanthroline (Phen), and the π-acceptor, p-nitrophenol (PNP), has been thoroughly investigated through theoretical studies.
Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Mitra Dabbagh Hosseini Pour, Jaber Jahanbin Sardroodi   +3 more
doaj   +1 more source

Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A

Molecules, 2016
The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration ...
Manuela Maurer, Stephanie B. A. de Beer, Chris Oostenbrink   +2 more
doaj   +1 more source

Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations

Agronomy, 2023
Soil organic matter (SOM) is composed of a complex and heterogeneous mixture of organic compounds, which poses a challenge in understanding it on an atomistic level.
Yerko Escalona, Drazen Petrov, Edgar Galicia-Andrés, Chris Oostenbrink   +3 more
doaj   +1 more source

Keratin 19 as a prognostic marker and contributing factor of metastasis and chemoresistance in high‐grade serous ovarian cancer

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, Isabel Vogel, Sina Nokodian, Johanna Moeller, Antonia Blechschmidt, Vicky Hecht, Vanessa Kuentzel, Katharina Thiedig, Melissa Schwab, Oliver Schilling, Holger Bronger, Marion Kiechle, Viktor Magdolen, Tobias Dreyer   +13 more
wiley   +1 more source

Machine learning analysis of molecular dynamics properties influencing drug solubility

Scientific Reports
Solubility is critical in drug discovery and development, as it significantly influences a medication’s bioavailability and therapeutic efficacy.
Zeinab Sodaei, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +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, Cagneau, Barthelemy, Redon, Stephane, Régnier, Stéphane   +3 more
openaire   +2 more sources

Establishment of a humanized patient‐derived xenograft mouse model of high‐grade serous ovarian cancer for preclinical evaluation of combination immunotherapy

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, Line Bjørge, Martine Rott Lode, Cecilie Fredvik Torkildsen, Pia Aehnlich, Rammah Elnour, Daniela Elena Costea, Lars Andreas Akslen, Liv Cecilie Vestrheim Thomsen, Emmet McCormack, Katrin Kleinmanns   +10 more
wiley   +1 more source