Results 31 to 40 of about 169,382 (267)

In vitro and in silico modelling of ROS1‐positive non‐small cell lung cancer reveals fusion‐dependent tyrosine kinase inhibitor responses

Molecular Oncology, EarlyView.
Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq, Marc Terrones, Felicia Rodrigues Fortes, Anne Schepers, Alessia Denis, Christophe Deben, Ken Op de Beeck, Guy Van Camp, Geert Vandeweyer   +8 more
wiley   +1 more source

Unlocking the Potential of Papuan Red Fruit (Pandanus conoideus Lamk): A Comprehensive Exploration of Its Role in COVID-19 Inhibition Through Molecular Docking and Molecular Dynamics Simulation

Indonesian Journal of Chemistry
Indonesia's rich flora has long been used in traditional herbal medicine, and scientific research is now confirming the health benefits of these plants.
Agus Dwi Ananto, Harno Dwi Pranowo, Winarto Haryadi, Niko Prasetyo   +3 more
doaj   +1 more source

ZW4864‐mediated inhibition of the β‐catenin/BCL9/BCL9L complex reveals therapeutic potential in bladder cancer

Molecular Oncology, EarlyView.
BCL9 and BCL9L drive bladder cancer progression by enhancing β‐catenin signaling, promoting proliferation, migration, invasion, and organoid growth. Genetic depletion of BCL9(L) suppresses malignant phenotypes, while pharmacological disruption of the β‐catenin/BCL9(L) complex with ZW4864 inhibits canonical Wnt signaling and tumor‐associated cellular ...
Roland Kotolloshi, Mandy Berndt‐Paetz, Eileen Lerner, Gregoire Najjar, Anca Azoitei, Krishna Pal Singh, Shailendra Kumar Gupta, Olaf Wolkenhauer, Cagatay Günes, Otmar Huber, Marc‐Oliver Grimm, Daniel Steinbach   +11 more
wiley   +1 more source

A Local Region Molecular Dynamics Simulation Method for Nanoscale Sliding Contacts

Chinese Journal of Mechanical Engineering, 2018
Computational efficiency and accuracy always conflict with each other in molecular dynamics (MD) simulations. How to enhance the computational efficiency and keep accuracy at the same time is concerned by each corresponding researcher.
Rui-Ting Tong, Geng Liu, Tian-Xiang Liu
doaj   +1 more source

Three-dimensional solvation structure of ethanol on carbonate minerals

Beilstein Journal of Nanotechnology, 2020
Calcite and magnesite are important mineral constituents of the earth’s crust. In aqueous environments, these carbonates typically expose their most stable cleavage plane, the (10.4) surface.
Hagen Söngen, Ygor Morais Jaques, Peter Spijker, Christoph Marutschke, Stefanie Klassen, Ilka Hermes, Ralf Bechstein, Lidija Zivanovic, John Tracey, Adam S. Foster, Angelika Kühnle   +10 more
doaj   +1 more source

Harvesting graphics power for MD simulations [PDF]

Molecular Simulation, 2008
12 pages, 5 figures.
van Meel, J.A., Arnold, A., Frenkel, D., Portegies Zwart, S.F., Belleman, R.G.   +4 more
openaire   +5 more sources

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Structural exploration of the PfBLM Helicase-ATP Binding Domain and implications in the quest for antimalarial therapies

Journal of Vector Borne Diseases
Background & objectives: The battle against malaria has witnessed remarkable progress in recent years, characterized by increased funding, development of life-saving tools, and a significant reduction in disease prevalence.
Hattan S Gattan, Bassam M Al-ahmadi, Abdullah F Shater, Nizar H Saeedi, Mohammed H Alruhaili   +4 more
doaj   +1 more source

Spontaneous Hinge-Bending Motions of Angiotensin I Converting Enzyme: Role in Activation and Inhibition

Molecules, 2020
The inhibition of human angiotensin I converting enzyme (ACE) has been regarded as a promising approach for the treatment of hypertension. Despite research attempts over many years, our understanding the mechanisms of activation and inhibition of ACE is ...
Thi Tuong Vy, Seong-Yeong Heo, Won-Kyo Jung, Myunggi Yi   +3 more
doaj   +1 more source