Results 101 to 110 of about 67,162 (289)

Structure and Energetics of Allosteric Regulation of HCN2 Ion Channels by Cyclic Nucleotides [PDF]

, 2015
Hannah A. DeBerg, Peter S. Brzović, Galen E. Flynn, William N. Zagotta, Stefan Stoll   +4 more
openalex   +1 more source

Cryo‐EM Structures Reveal the Molecular Basis of Asymmetric Allosteric Activation by MMOB in the Hydroxylase of Soluble Methane Monooxygenase

Advanced Science, EarlyView.
Cryo‐EM analysis reveals an asymmetric MMOH–MMOB complex with distinct protomers, where MMOB binding triggers structural rearrangements from the surface to the active site. This conformational asymmetry shortens the Fe···Fe distance to 2.7 Å in one protomer, forming a geometry suitable for O2 activation and supporting a sequential catalytic mechanism ...
Yunha Hwang, Bumhan Ryu, Soyeon Park, Dong‐Heon Lee, Hyo Jin Hong, Jeong‐Geol Na, Chul Gyu Song, Hyun Goo Kang, Edwin Pozharski, Seung Jae Lee   +9 more
wiley   +1 more source

Multi‐View Biomedical Foundation Models for Molecule‐Target and Property Prediction

Advanced Science, EarlyView.
Molecular foundation models can provide accurate predictions for a large set of downstream tasks. We develop MMELON, an approach that integrates pre‐trained graph, image, and text foundation models and validate our multi‐view model on over 120 tasks, including GPCR binding.
Parthasarathy Suryanarayanan, Yunguang Qiu, Shreyans Sethi, Diwakar Mahajan, Hongyang Li, Yuxin Yang, Elif Eyigoz, Aldo Guzmán‐Sáenz, Daniel E. Platt, Timothy H. Rumbell, Kenney Ng, Sanjoy Dey, Myson Burch, Bum Chul Kwon, Pablo Meyer, Feixiong Cheng, Jianying Hu, Joseph A. Morrone   +17 more
wiley   +1 more source

Generating Dynamic Structures Through Physics‐Based Sampling of Predicted Inter‐Residue Geometries

Advanced Science, EarlyView.
While static structure prediction has been revolutionized, modeling protein dynamics remains elusive. trRosettaX2‐Dynamics is presented to address this challenge. This framework leverages a Transformer‐based network to predict inter‐residue geometric constraints, guiding conformation generation via physics‐based iterative sampling. The resulting method
Chenxiao Xiang, Wenkai Wang, Zhenling Peng, Jianyi Yang   +3 more
wiley   +1 more source

CD147/Basigin: From Integrative Molecular Hub to Translational Therapeutic Target

Advanced Science, EarlyView.
This review conceptualizes CD147 as a fundamental “Energy‐Structure Coupler,” physically bridging metabolic flux (via MCTs) with morphogenetic plasticity (via integrins/MMPs) to drive cancer, infection, and autoimmunity. Addressing the “specificity paradox” that limits current translation, the authors chart a strategic roadmap—spanning logic‐gated ...
Xiang‐Min Yang, Huijie Bian, Zhi‐Nan Chen   +2 more
wiley   +1 more source

Unnatural Amino Acid and Emerging Chemistry Approaches to Map RNA–Protein Interactions

Angewandte Chemie, EarlyView.
This review highlights emerging chemistries for mapping RNA–protein interactions, including genetically encoded unnatural amino acids, novel photocrosslinkers, and non‐photoactivatable crosslinking systems. We compare their mechanisms, reactivity and applications, outlining how these next‐generation tools enable higher‐resolution, site‐specific ...
Eryn Lundrigan, Parrish Evers, Elexa Scott, John Paul Pezacki   +3 more
wiley   +2 more sources

Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach.

PLoS ONE, 2019
Trypanosoma cruzi is the causative agent of Chagas disease, a neglected infection affecting millions of people in tropical regions. There are several chemotherapeutic agents for the treatment of this disease, but most of them are highly toxic and ...
Lilian Hernández Alvarez, Diego Enry Barreto Gomes, Jorge Enrique Hernández González, Pedro Geraldo Pascutti   +3 more
doaj   +1 more source

Ligand‐Induced Electronic Response Enables Predictive QM/MM Simulations

Advanced Science, EarlyView.
Quantum mechanics/molecular mechanics (QM/MM) simulations are powerful tools for modeling complex molecular systems; however, their predictability has been constrained by the ambiguous definition of the QM region. An electronically informed protocol is introduced that defines QM regions by quantifying guest‐induced orbital shifts and charge ...
Nichika Ozawa, Nahoko Kuroki, Hirotoshi Mori   +2 more
wiley   +1 more source

Discovery of a First‐in‐Class Covalent Allosteric SHP1 Inhibitor with Immunotherapeutic Activity

Angewandte Chemie, EarlyView.
A covalent allosteric inhibitor M029 was discovered for SHP1, a novel target for immunotherapy. M029 binds to a cryptic Cys remote from the active site, exhibits robust target engagement, and blocks tumor progression by stimulating antitumor immune response.
Zihan Qu, Frederick Nguele Meke, Zheng Zhang, Aaron D. Krabill, Christine S. Muli, Brenson A. Jassim, Jiajun Dong, Quyen D. Nguyen, Yunpeng Bai, Jinyue Li, Yiming Miao, Bardia Asadi, Levi M. Johnson, Jinmin Miao, Darci J. Trader, W. Andy Tao, Zhong‐Yin Zhang   +16 more
wiley   +2 more sources

Allosteric Regulation of Caspase-6 Proteolytic Activity

, 2022
Elih M. Velázquez-Delgado
openalex   +1 more source