Results 41 to 50 of about 22,598 (262)

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

Molecular dynamic simulation study on interaction mechanism between biopolymer and kaolinite [PDF]

E3S Web of Conferences
The mining industry produces enormous amounts of waste annually. These wastes – mine tailings – predominantly consist of clay size particles with the major clay mineral being kaolinite.
Chandregowda Shreyas Aralumallige, Bhatia Shobha K., Palomino Angelica M.   +2 more
doaj   +1 more source

Atomistic Simulations

Abstract Efficient solid fuel combustion models use semi-global mechanisms with effective parameters, traditionally derived from a small set of reference fuels and conditions. This limits their transferability. Atomistic simulations can compute thermodynamic properties such as reaction enthalpies and adsorption energies.
Bastian Schnieder, Babak Farhadi Jahromi, Gunnar Schmitz, Christof Hättig, Rochus Schmid   +4 more
openaire   +1 more source

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

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

Simulation of the maturation process cystein-silver solution [PDF]

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018
In this paper, the process of maturation of an aqueous solution of L-cysteine and silver nitrate using the method of atomistic molecular dynamics is investigated. To study the maturation process, an atomistic model of the solution was developed.
P.O. Baburkin, A.N. Adamyan, P.M. Pakhomov, P.V. Komarov   +3 more
doaj   +1 more source

Atomistic simulation of the diffusion behavior in Al-Fe

Nuclear Materials and Energy, 2021
The diffusion behavior of the Al-Fe system was investigated by a classical molecular dynamics simulation for simulating the Al coating process on Fe. Two bulks were built as the model: one bulk contained Al atoms and the other was made from Fe atoms. The
Junaidi Syarif, Khaled Badawy, Hussien A. Hussien   +2 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

TorchSim: an efficient atomistic simulation engine in PyTorch

AI for Science
We introduce TorchSim, an open-source atomistic simulation engine tailored for the machine learned interatomic potential (MLIP) era. By rewriting core atomistic simulation primitives in PyTorch, TorchSim can achieve orders of magnitude acceleration for ...
Orion Cohen, Janosh Riebesell, Rhys Goodall, Adeesh Kolluru, Stefano Falletta, Joseph Krause, Jorge Colindres, Gerbrand Ceder, Abhijeet S Gangan   +8 more
doaj   +1 more source

The Evolution of Solid Oxide Fuel Cell Materials

Applied Sciences, 2023
Solid oxide fuel cells (SOFCs) are a key component of the future energy landscape. Although there is considerable research on the physical properties and technology of classic oxide materials for electrode and electrolytes in SOFCs, the field is very ...
Alexander Chroneos, Ioannis L. Goulatis, Andrei Solovjov, Ruslan V. Vovk   +3 more
doaj   +1 more source