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Currently displaying 1261 - 1280 of 29400 publications

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, COVID Moonshot Consortium‡, JD Chodera, AA Lee, N London, A von Delft, F von Delft, H Achdout, A Aimon, DS Alonzi, R Arbon, JC Aschenbrenner, BH Balcomb, E Bar-David, H Barr, A Ben-Shmuel, J Bennett, VA Bilenko, B Borden, P Boulet, GR Bowman, L Brewitz, J Brun, S Bvnbs, M Calmiano, A Carbery, DW Carney, E Cattermole, E Chang, E Chernyshenko, A Clyde, JE Coffland, G Cohen, JC Cole, A Contini, L Cox, TI Croll, M Cvitkovic, S De Jonghe, A Dias, K Donckers, DL Dotson, A Douangamath, S Duberstein, T Dudgeon, LE Dunnett, P Eastman, N Erez, CJ Eyermann, M Fairhead, G Fate, O Fedorov, RS Fernandes, L Ferrins, R Foster, H Foster, L Fraisse, R Gabizon, A García-Sastre, VO Gawriljuk, P Gehrtz, C Gileadi, C Giroud, WG Glass, RC Glen, I Glinert, AS Godoy, M Gorichko, T Gorrie-Stone, EJ Griffen, A Haneef, S Hassell Hart, J Heer, M Henry, M Hill, S Horrell, QYJ Huang, VD Huliak, MFD Hurley, T Israely, A Jajack, J Jansen, E Jnoff, D Jochmans, T John, B Kaminow, L Kang, AL Kantsadi, PW Kenny, JL Kiappes, SO Kinakh, B Kovar, T Krojer, VNT La, S Laghnimi-Hahn, BA Lefker, H Levy, RM Lithgo, IG Logvinenko, P Lukacik, HB Macdonald, EM MacLean, LL Makower, TR Malla, PG Marples, T Matviiuk, W McCorkindale, BL McGovern, S Melamed, KP Melnykov, O Michurin, P Miesen, H Mikolajek, BF Milne, D Minh, A Morris, GM Morris, MJ Morwitzer, D Moustakas, CE Mowbray, AM Nakamura, JB Neto, J Neyts, L Nguyen, GD Noske, V Oleinikovas, G Oliva, GJ Overheul, CD Owen, R Pai, J Pan, N Paran, AM Payne, B Perry, M Pingle, J Pinjari, B Politi, A Powell, V Pšenák, I Pulido, R Puni, VL Rangel, RN Reddi, P Rees, SP Reid, L Reid, E Resnick, EG Ripka, RP Robinson, J Rodriguez-Guerra, R Rosales, DA Rufa, K Saar, KS Saikatendu, E Salah, D Schaller, J Scheen, CA Schiffer, CJ Schofield, M Shafeev, A Shaikh, AM Shaqra, J Shi, K Shurrush, S Singh, A Sittner, P Sjö, R Skyner, A Smalley, B Smeets, MD Smilova, LJ Solmesky, J Spencer, C Strain-Damerell, V Swamy, H Tamir, JC Taylor, RE Tennant, W Thompson, A Thompson, S Tomásio, CWE Tomlinson, IS Tsurupa, A Tumber, I Vakonakis, RP van Rij, L Vangeel, FS Varghese, M Vaschetto, EB Vitner, V Voelz, A Volkamer, MA Walsh, W Ward, C Weatherall, S Weiss, KM White, CF Wild, KD Witt, M Wittmann, N Wright, Y Yahalom-Ronen, NK Yilmaz, D Zaidmann, I Zhang, H Zidane, N Zitzmann, SN Zvornicanin

– Science

(2023)

382,

eabo7201

(doi: 10.1126/science.abo7201)

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.

BX Shi, A Zen, V Kapil, PR Nagy, A Grüneis, A Michaelides

– J Am Chem Soc

(2023)

145,

25372

(doi: 10.1021/jacs.3c09616)

Automated multistep synthesis of 2-pyrazolines in continuous flow

SV Ley, R Labes, JC Pastre, RJ Ingham, C Battilocchio, HM Marçon, MCFCB Damião, DN Tran

– Reaction Chemistry & Engineering

(2023)

558

(doi: 10.1039/d3re00515a)

Driving electrochemical organic hydrogenations on metal catalysts by tailoring hydrogen surface coverages

T Li, A Ciotti, M Rahaman, CWS Yeung, M García-Melchor, E Reisner

(2023)

(doi: 10.26434/chemrxiv-2023-146f9)

Synthetic yeast chromosome XI design provides a testbed for the study of extrachromosomal circular DNA dynamics.

BA Blount, X Lu, MRM Driessen, D Jovicevic, MI Sanchez, K Ciurkot, Y Zhao, S Lauer, RM McKiernan, G-OF Gowers, F Sweeney, V Fanfani, E Lobzaev, K Palacios-Flores, RSK Walker, A Hesketh, J Cai, SG Oliver, Y Cai, G Stracquadanio, LA Mitchell, JS Bader, JD Boeke, T Ellis

– Cell Genomics

(2023)

100418

(doi: 10.1016/j.xgen.2023.100418)

Landscapes of Finite Information

J McKittrick

(2023)

(doi: 10.17863/CAM.111540)

NUMAC: Description of the Nested Unified Model With Aerosols and Chemistry, and Evaluation With KORUS‐AQ Data

H Gordon, KS Carslaw, AA Hill, PR Field, NL Abraham, A Beyersdorf, C Corr-Limoges, P Ghosh, J Hemmings, AC Jones, C Sanchez, X Wang, J Wilkinson

– Journal of Advances in Modeling Earth Systems

(2023)

15,

e2022MS003457

(doi: 10.1029/2022MS003457)

Targeting nucleic acid phase transitions as a mechanism of action for antimicrobial peptides

T Sneideris

– Nature Communications

(2023)

(doi: 10.1038/s41467-023-42374-4)

Targeting nucleic acid phase transitions as a mechanism of action for antimicrobial peptides

T Sneideris, NA Erkamp, H Ausserwöger, KL Saar, TJ Welsh, D Qian, K Katsuya-Gaviria, MLLY Johncock, G Krainer, A Borodavka, TPJ Knowles

– Nature Communications

(2023)

14,

7170

(doi: 10.1038/s41467-023-42374-4)

Synergistic solar-powered water-electricity generation: An integrated floating system on water

M Liu, Y Sun, K Shao, N Li, J Li, P Murto, Z Wang, J Chen, X Xu

– Nano Energy

(2023)

119,

109074

(doi: 10.1016/j.nanoen.2023.109074)

Automated Synthesis of Duplex-Forming Recognition-Encoded Oligomers

M Dhiman

(2023)

(doi: 10.17863/CAM.105718)

Characterisation and Detection of P53 Aggregates

Y Wu

(2023)

(doi: 10.17863/CAM.107250)

Linking modulation of bio-molecular phase behaviour with collective interactions

D Qian, H Ausserwoger, W Arter, R Scrutton, T Welsh, T Kartanas, N Ermann, S Qamar, C Fischer, T Sneideris, PS George-Hyslop, R Pappu, T Knowles

(2023)

(doi: 10.1101/2023.11.02.565376)

Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost

D Graf, AJW Thom

– The Journal of chemical physics

(2023)

159,

174106

(doi: 10.1063/5.0168569)

Synthesis and intramolecular singlet fission properties of ortho-phenylene linked oligomers of diphenylhexatriene

O Millington, A Sharma, S Montanaro, A Leventis, SA Dowland, DG Congrave, C-A Lee, A Rao, H Bronstein

– Chem Sci

(2023)

14,

13090

(doi: 10.1039/d3sc03665k)

A Chinese longitudinal maternity cohort study (2013–2021) on intrahepatic cholestasis phenotypes: Risk associations from environmental exposure to adverse pregnancy outcomes

HZ Sun, H Tang, J Fang, H Dai, H Zhao, S Xu, Q Xiang, Y Tian, Y Jiao, T Luo, M Huang, J Shu, L Zang, H Liu, Y Guo, W Xu, X Bai, Zhejiang Environmental and Birth Health Research Alliance (ZEBRA) collaborative group

– Journal of hazardous materials

(2023)

463,

132915

(doi: 10.1016/j.jhazmat.2023.132915)

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water

N O'Neill, BX Shi, K Fong, A Michaelides, C Schran

(2023)

(link to publication)

Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions

TTB Le, AR Finney, A Zen, T Bui, WJ Tay, K Chellappah, M Salvalaglio, A Michaelides, A Striolo

– Journal of Chemical Theory and Computation

(2023)

20,

1612

(doi: 10.1021/acs.jctc.3c00719)

Description and evaluation of the new UM-UKCA (vn11.0) Double Extended Stratospheric-Tropospheric (DEST vn1.0) scheme for comprehensive modelling of halogen chemistry in the stratosphere

EM Bednarz, R Hossaini, NL Abraham, MP Chipperfield

– Geoscientific Model Development

(2023)

16,

6187

(doi: 10.5194/gmd-16-6187-2023)