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  • Currently displaying 1061 - 1080 of 30057 publications
Author(s)
Publication title
Journal Name
Publication year
Tensor Train Optimization for Conformational Sampling of Organic Molecules
C Zurek, RA Mallaev, A Paul, N van Staalduinen, P Pracht, R Ellerbrock, C Bannwarth
(2024)
The role of Li•••F interactions in lithium and heterobimetallic lithium-magnesium complexes of the hexafluoroisopropoxide anion
A Terzopoulos, RM Fonseca, AD Bond, CP Grey, DS Wright
Polyhedron
(2024)
267
Studies on approaches for sequencing cytosine modifications and the identification of their protein readers
JM Edgerton
(2024)
Introduction to machine learning potentials for atomistic simulations.
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
J Phys Condens Matter
(2024)
37
Measurements of N2+ ions in an inductively coupled plasma using saturated cavity ringdown spectroscopy
SDA Rogers, C Kniebe-Evans, R Peverall, G Hancock, BJ Rhodes, GAD Ritchie
Plasma Sources Science and Technology
(2024)
33
A Molecular Catalyst‐Driven Sustainable Zinc‐Air Battery Assembly
S Saha, S Mitra, YP Kharwar, HV Annadata, S Roy, A Dutta
Small
(2024)
21
Advancing Bioactivity Prediction Through Molecular Docking and Self-Attention.
Y Yin, HYI Lam, Y Mu, H-Y Li, AW-K Kong
IEEE journal of biomedical and health informatics
(2024)
28
Cell Painting: A Decade of Discovery and Innovation in Cellular Imaging
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
Nature methods
(2024)
22
High-affinity A/T-rich DNA binding with a dimeric bisbenzamidine.
D Bouzada, A Paul, MI Sánchez, B Domínguez-Asenjo, E Lence, M Melle-Franco, A Ardá, N Barreiro-Piñeiro, C Penas, J Gómez-González, J Jiménez-Barbero, J Moreno, C González-Bello, WD Wilson, JL Mascareñas, ME Vázquez
NAR molecular medicine
(2024)
1
Development of novel indicators and molecular systems for calcium sensing through protein engineering
A Climent-Catala, MI Sanchez
Current opinion in chemical biology
(2024)
84
Intermolecular Asymmetric Arylative Dearomatization of 1-Naphthols.
M Kadarauch, TA Moss, RJ Phipps
J Am Chem Soc
(2024)
146
Fragment-based development of small molecule inhibitors targeting Mycobacterium tuberculosis cholesterol metabolism.
ME Kavanagh, KJ McLean, SH Gilbert, C Amadi, M Snee, RB Tunnicliffe, K Arora, HI Boshoff, A Fanourakis, MJ Rebello-Lopez, F Ortega-Muro, CW Levy, AW Munro, D Leys, C Abell, AG Coyne
(2024)
Ligand solid-solution tuning of magnetic and mechanical properties of the van der Waals metal–organic magnet NiCl 2 (btd) 1−x (bod) x
E Myatt, S Lata, J Pitcairn, D Daisenberger, SM Kronawitter, SA Hallweger, G Kieslich, SP Argent, JP Tidey, MJ Cliffe
Chemical communications (Cambridge, England)
(2024)
60
Semiartificial Photosynthetic Nanoreactors for H2 Generation.
H Zhang, J Jaenecke, IL Bishara-Robertson, C Casadevall, HJ Redman, M Winkler, G Berggren, N Plumeré, JN Butt, E Reisner, LJC Jeuken
J Am Chem Soc
(2024)
146
High Pressure Conformational Sampling
F Zeller, P Pracht, T Neudecker
(2024)
Estimation of ligand binding free energy using multi-eGO.
B Stegani, E Scalone, F Bacic Toplek, T Lohr, S Gianni, M Vendruscolo, R Capelli, C Camilloni
(2024)
Synthesis of high-performance photocatalysts for solar-driven hydrogen production and carbon dioxide reduction
CW Lee, JH Kim, MS Bootharaju, T Hyeon, B-H Lee
Carbon Future
(2024)
1
Closed-loop photo- and electrocatalysis using floatable hierarchical hydrogel device for efficient waste-derived fuel production
WH Lee, S Lee, H Park, H Kim, JH Jeong, CW Lee, J Heo, Y-H Lee, Y Shin, KH Ahn, MS Bootharaju, B-H Lee, J Ryu, T Hyeon, Y-E Sung, D-H Kim
Device
(2024)
2
Reform or transform? A spectrum of stances towards the economic status quo within 'new economics' discourses
SJ Buckton, JO Kenter, N Mukherjee, S Waddock, A Anger-Kraavi, S Martino, I Fazey, AP Hejnowicz, J Kabubo-Mariara, JO Lafayette, K Locy, C Scarr
Global Social Challenges Journal
(2024)
3
Improving ligand discovery using deep learning on three-dimensional structural data
B Baillif
(2024)