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Currently displaying 381 - 400 of 29371 publications

Introduction to machine learning potentials for atomistic simulations

FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran

– Journal of physics. Condensed matter : an Institute of Physics journal

(2024)

37,

073002

(doi: 10.1088/1361-648x/ad9657)

The role of Li⋯F interactions in lithium and heterobimetallic lithium–magnesium complexes of the hexafluoroisopropoxide anion

A Terzopoulos, R Marinho Fonseca, AD Bond, CP Grey, DS Wright

– Polyhedron

(2024)

267,

117322

(doi: 10.1016/j.poly.2024.117322)

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)

ugae022

(doi: 10.1093/narmme/ugae022)

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,

254

(doi: 10.1038/s41592-024-02528-8)

Selective lithium halide ion-pair sensing by a dynamic metalloporphyrin [2]rotaxane

JT Wilmore, A Docker, PD Beer

– Dalton Trans

(2024)

54,

1425

(doi: 10.1039/d4dt03026e)

Development of novel indicators and molecular systems for calcium sensing through protein engineering.

A Climent-Catala, MI Sanchez

– Curr Opin Chem Biol

(2024)

84,

102547

(doi: 10.1016/j.cbpa.2024.102547)

Intermolecular Asymmetric Arylative Dearomatization of 1-Naphthols.

M Kadarauch, TA Moss, RJ Phipps

– Journal of the American Chemical Society

(2024)

146,

34970

(doi: 10.1021/jacs.4c14754)

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)

(doi: 10.26434/chemrxiv-2024-jcmgc-v2)

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

– Journal of the American Chemical Society

(2024)

146,

34260

(doi: 10.1021/jacs.4c12311)

Fragment-based development of small molecule inhibitors targetingMycobacterium tuberculosischolesterol 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)

(doi: 10.1101/2024.10.28.620643)

High Pressure Conformational Sampling

F Zeller, P Pracht, T Neudecker

(2024)

(doi: 10.26434/chemrxiv-2024-xx932)

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)

382

(doi: 10.1332/27523349Y2024D000000025)