Results 61 to 70 of about 256,961 (259)
, 2013 ”How can computers help with chemistry?” The purpose of this course is to introduce computer science from a chemist's perspective. The course begins with an introduction to the basic use of computers for data search and molecular structure and ...
IRLE, Stephan
core
Loss of proton‐sensing TDAG8 increases tumor progression in mouse models of colon cancer
Molecular Oncology, EarlyView.Loss of the pH‐sensing receptor TDAG8 accelerates colorectal cancer progression in mice. Animals lacking TDAG8 expression had increased tumor growth, DNA damage, and recruitment of tumor‐associated immune cells, including macrophages, neutrophils, and monocytes.
Ermanno Malagola +11 more
wiley +1 more source
Molecular Oncology, EarlyView.Single‐cell multi‐omics reveals epigenetic heterogeneity across therapy‐adaptive tumor states, including quiescent/dormant, drug‐tolerant persister, and EMT‐like phenotypes. By linking regulatory features with state‐associated biomarkers, these approaches inform biomarker‐guided therapeutic strategies for evolving tumors.
Hee Jung Kim +3 more
wiley +1 more source
Molecular Oncology, EarlyView.The proposed mechanism of action for the CDK12/13 inhibitor and cyclin K degrader, CT7439. CDK12/13 inhibition interrupts transcription elongation, leading to increased DNA damage that results in cell death. This agent is a potentially novel treatment option for patients with colorectal cancer. Created in BioRender. Cyclin‐dependent kinase (CDK) 12 and
Wylie K. Watlington +10 more
wiley +1 more source
VOSviewer Application Analysis: Computational Physical Chemistry Case Study [PDF]
, 2022 Computational physics chemistry is a branch of chemistry which in its application uses the results of theoretical chemistry. It is then translated into a computer program to be able to calculate the properties of molecules and their changes ...
Rizky Jumansyah, Agis Abhi Rafdhi, Dina Oktafiani, Alif Finandhita, Raiswati Unsta Mega,
core +1 more source
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 +8 more
wiley +1 more source
ichor: A Python library for computational chemistry data management and machine learning force field development [PDF]
We present ichor, an open-source Python library that simplifies data management in computational chemistry and streamlines machine learning force field development. Ichor implements many easily extendable file management tools, in addition to a lazy file
Paul, Popelier, Yulian, Manchev
core +1 more source
All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane [PDF]
, 2015 This work was generously supported by the Engineering and Physical Sciences Research Council (EPSRC) and the European Research Council (ERC).The highest-energy stereoisomer of 1,2,3,4,5,6-hexafluorocyclohexane, in which all of the fluorines are ‘up’, is ...
Douglas Philp +9 more
core +1 more source
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 +11 more
wiley +1 more source
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry [PDF]
, 2019 We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs.
Emiliano, Ippoliti +13 more
core +1 more source