Results 131 to 140 of about 36,815 (253)

Functional and structural asymmetry suggest a unifying principle for catalysis in membrane-bound pyrophosphatases

EMBO Reports
Membrane-bound pyrophosphatases (M-PPases) are homodimeric primary ion pumps that couple the transport of Na+- and/or H+ across membranes to the hydrolysis of pyrophosphate.
Jannik Strauss, Craig Wilkinson, Keni Vidilaseris, Orquidea M de Castro Ribeiro, Jianing Liu, James Hillier, Maximilian Wichert, Anssi M Malinen, Bernadette Gehl, Lars JC Jeuken, Arwen R Pearson, Adrian Goldman   +11 more
doaj   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +4 more
wiley   +1 more source

Supramolecular Modulation of Photoinduced Charge Transfer: Tuning Between Tunneling and Incoherent Hopping

Angewandte Chemie, EarlyView.
Molecular recognition guest binding can comprehensively modulate photoinduced charge‐transfer dynamics in the cyclophane host, including charge separation and recombination, via coherent superexchange and incoherent hopping. Unlike covalent donor–bridge–acceptor systems, this supramolecular approach avoids tedious syntheses and offers precise tuning of
Xueze Zhao, Guangcheng Wu, Chun Tang, Georgia C. Mantel, Bai‐Tong Liu, Yi‐Kang Xing, Han Han, Shuai Fang, Charlotte L. Stern, J. Fraser Stoddart, Michael R. Wasielewski, Ryan M. Young   +11 more
wiley   +2 more sources

Automatic Determination of Quasicrystalline Patterns from Microscopy Images

Advanced Intelligent Discovery, EarlyView.
This work introduces a user‐friendly machine learning tool to automatically extract and visualize quasicrystalline tiling patterns from atomically resolved microscopy images. It uses feature clustering, nearest‐neighbor analysis, and support vector machines. The method is broadly applicable to various quasicrystalline systems and is released as part of
Tano Kim Kender, Marco Corrias, Cesare Franchini   +2 more
wiley   +1 more source

CSAKD: Determining Absolute Ligand Affinities From 19F NMR Chemical Shift Anisotropy

Angewandte Chemie, EarlyView.
Affinity determination is crucial in drug discovery, yet remains difficult for weakly binding fragments. We introduce chemical shift anisotropy KD$K_{\text{D}}$ (CSAKD) by 19F$^{19}{\rm F}$ NMR relaxation experiments, a titration‐free method that requires no isotopic labeling.
Simon H. Rüdisser, Gabriela Stadler, Alvar D. Gossert   +2 more
wiley   +2 more sources

Transition Metal‐Free Heteroarene Insertion Into C─C Bonds of Benzocyclobutenones

Angewandte Chemie, EarlyView.
A transition metal‐free insertion of five‐membered heteroarenes into the C─C bonds of benzocyclobutenones has been achieved under mild and operationally simple conditions. This method provides an efficient and modular approach to access fused partially saturated hetero‐polycyclic scaffolds that exist in many bioactive molecules.
Cole J. Wagner, Guangbin Dong
wiley   +2 more sources

Time-Resolved and High-Energy Synchrotron Radiation Crystallography using X-ray Area Detectors: Calibration and Applications

, 1996
This thesis relates to characterisation and calibration techniques for X-ray area detectors with applications in time-resolved and high-energy X-ray crystallography.
Svensson, Olof,
core   +1 more source

Reductive Activation of White Phosphorus to [P4]2–, [P2]2–, and a Formal P2– Radical by Rare‐Earth Dinitrogen Complexes

Angewandte Chemie, EarlyView.
Masked divalent yttrium and gadolinium dinitrogen complexes mediate the fragmentation of white phosphorus, converting P4 into discrete dimetallic complexes of [P4]2– and [P2]2– ligands, and an unprecedented monatomic P2– radical ligand. Structural, spectroscopic, magnetic, and DFT studies reveal insight into the bonding between these unusual Pn units ...
Arpan Mondal, Richard A. Layfield
wiley   +2 more sources

From Time-Averaged to Time-Resolved Crystallography: Studies on Superoxide Dismutase and Myoglobin

, 1998
We have studied protein motions with nanosecond time-resolved crystallography. The release of carbon monoxide from its complex with myoglobin (MbCO) was triggered by nanosecond laser pulses. X-ray data were collected with time delays ranging from 4 ns to
Ursby, Thomas
core  

Influence of ground-state structure and Mg2+ binding on folding kinetics of the guanine-sensing riboswitch aptamer domain

, 2011
Riboswitch RNAs fold into complex tertiary structures upon binding to their cognate ligand. Ligand recognition is accomplished by key residues in the binding pocket.
Julia Wirmer-Bartoschek, Anna Wacker, Wirmer-Bartoschek, J., Schwalbe, H., Wacker, A., Wirmer-Bartoschek, Julia, Eberhart Warkentin, Buck, Janina, Warkentin, E., Wacker, Anna, Wöhnert, Jens, Schwalbe, Harald, Harald Schwalbe, Wöhnert, J., Jens Wöhnert, Warkentin, Eberhart, Buck, J., Janina Buck   +17 more
core   +1 more source