Results 51 to 60 of about 33,280,657 (326)

A computational model elucidates the effects of oncogene-induced expression alterations on the energy metabolism of neuroblastoma

Scientific Reports
Alterations in energy metabolism are recognized as a hallmark of cancer. Experimental evidence shows that oncogenes play a key role in the reprogramming of metabolism.
Mareike Simon, Uwe Benary, Katharina Baum, Alexander Schramm, Jana Wolf   +4 more
doaj   +1 more source

Molecular modelling of supramolecular polymers

, 2018
Nature uses self-assembly for building supramolecular materials possessing fascinating properties (self-healing, adaptive, reconfigurable and responsive) that are fundamental for many complex biological functions.
D. Bochicchio, G. Pavan
semanticscholar   +1 more source

Organoids in pediatric cancer research

FEBS Letters, EarlyView.
Organoid technology has revolutionized cancer research, yet its application in pediatric oncology remains limited. Recent advances have enabled the development of pediatric tumor organoids, offering new insights into disease biology, treatment response, and interactions with the tumor microenvironment.
Carla Ríos Arceo, Jarno Drost
wiley   +1 more source

Investigation of Interactions Between the Protein M^Pro and the Vanadium Complex VO(metf)₂∙H₂O: A Computational Approach for COVID-19 Treatment

Biophysica
Since 2020, the attention of the scientific community has been focused on the overwhelming COVID-19 pandemic, the infectious disease caused by the coronavirus that has affected populations worldwide.
Camila A. Tavares, Eduardo F. Benedito, Taináh M. R. Santos, Rodrigo M. Santos, Teodorico C. Ramalho   +4 more
doaj   +1 more source

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Frontiers in Molecular Biosciences, 2020
The virtual screening of large numbers of compounds against target protein binding sites has become an integral component of drug discovery workflows. This screening is often done by computationally docking ligands into a protein binding site of interest,
Stefan Holderbach, Stefan Holderbach, Lukas Adam, Lukas Adam, B. Jayaram, Rebecca C. Wade, Rebecca C. Wade, Rebecca C. Wade, Goutam Mukherjee, Goutam Mukherjee   +9 more
doaj   +1 more source

Oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling

, 2017
Oscail is a program for small-molecule crystallography which includes crystal morphology prediction and an interface to molecular modelling. The Oscail graphical user interface can drive SHELX and Superflip for structure solution and SHELXL for structure
P. McArdle
semanticscholar   +1 more source

The planar cell polarity protein Vangl2 interacts with the PDZ‐domains of Scribble but not with a unique PDZ‐like domain in Inturned

FEBS Letters, EarlyView.
Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes, Jan Brysch, Carmen Gelze, Lilli Meier, Daniel Kümmel   +4 more
wiley   +1 more source

On the Integration of In Silico Drug Design Methods for Drug Repurposing

Frontiers in Pharmacology, 2017
Drug repurposing has become an important branch of drug discovery. Several computational approaches that help to uncover new repurposing opportunities and aid the discovery process have been put forward, or adapted from previous applications. A number of
Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli   +6 more
doaj   +1 more source

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Quaternions in molecular modeling [PDF]

Journal of Molecular Graphics and Modelling, 2007
Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space.
openaire   +3 more sources