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Tresadern, G. (Gary)
103  results:
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1

Development and Benchmarking of Open Force Field v1.0.0—the..:

Qiu, Yudong ; Smith, Daniel G. A. ; Boothroyd, Simon...
Journal of Chemical Theory and Computation.  17 (2021)  10 - p. 6262-6280 , 2021
Link: https://doi.org/10.1021/..
 
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2

Selective inhibition of intestinal guanosine 3,5-cyclic mon..:

Bijvelds, M.J.C. (Marcel) ; Tresadern, G. (Gary) ; Hellemans, A. (Ann)...
http://repub.eur.nl/pub/107349.  , 2018
Link: http://repub.eur.nl/pub/..
 
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3

Development and benchmarking of Open Force Field v1.0.0, th..:

Qiu, Yudong ; Smith, Daniel G. A ; Boothroyd, Simon...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8511297/.  , 2021
Link: http://www.ncbi.nlm.nih...
 
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4

Development and Benchmarking of Open Force Field v1.0.0the..:

Yudong Qiu (1906885) ; Daniel G. A. Smith (11468128) ; Simon Boothroyd (11468131)...
https://figshare.com/articles/journal_contribution/Development_and_Benchmarking_of_Open_Force_Field_v1_0_0_the_Parsley_Small-Molecule_Force_Field/16663714.  , 2021
Link: https://doi.org/10.1021/..
 
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5

Alchemical absolute protein–ligand binding free energies fo..:

Khalak, Y. ; Tresadern, G. ; Aldeghi, M....
Chemical Science.  12 (2021)  41 - p. 13958-13971 , 2021
Link: https://doi.org/10.1039/..
 
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6

Molecular determinants of positive allosteric modulation of..:

Farinha, A ; Lavreysen, H ; Peeters, L...
British Journal of Pharmacology.  172 (2015)  9 - p. 2383-2396 , 2015
Link: https://doi.org/10.1111/..
 
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7

PromptSMILES: prompting for scaffold decoration and fragmen..:

Thomas, Morgan ; Ahmad, Mazen ; Tresadern, Gary.
Journal of Cheminformatics.  16 (2024)  1 - p. , 2024
Link: https://doi.org/10.1186/..
 
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8

Dataset for quantum-mechanical exploration of conformers an..:

Medrano Sandonas, Leonardo ; Van Rompaey, Dries ; Fallani, Alessio...
Scientific Data.  11 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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9

Current State of Open Source Force Fields in Protein–Ligand..:

Hahn, David F. ; Gapsys, Vytautas ; de Groot, Bert L...
Journal of Chemical Information and Modeling.  64 (2024)  13 - p. 5063-5076 , 2024
Link: https://doi.org/10.1021/..
 
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10

MELD-Bracket Ranks Binding Affinities of Diverse Sets of Li..:

Parui, Sridip ; Robertson, James C. ; Somani, Sandeep...
Journal of Chemical Information and Modeling.  63 (2023)  9 - p. 2857-2865 , 2023
Link: https://doi.org/10.1021/..
 
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11

To Design Scalable Free Energy Perturbation Networks, Optim..:

Pitman, Mary ; Hahn, David F. ; Tresadern, Gary.
Journal of Chemical Information and Modeling.  63 (2023)  6 - p. 1776-1793 , 2023
Link: https://doi.org/10.1021/..
 
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12

The Impact of Data on Structure-Based Binding Affinity Pred..:

Libouban, Pierre-Yves ; Aci-Sèche, Samia ; Gómez-Tamayo, Jose Carlos..
International Journal of Molecular Sciences.  24 (2023)  22 - p. 16120 , 2023
Link: https://doi.org/10.3390/..
 
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13

Selective inhibitors of the PSEN1–gamma-secretase complex:

Serneels, Lutgarde ; Narlawar, Rajeshwar ; Perez-Benito, Laura...
Journal of Biological Chemistry.  299 (2023)  6 - p. 104794 , 2023
Link: https://doi.org/10.1016/..
 
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14

Broadening the Scope of Binding Free Energy Calculations Us..:

Baumann, Hannah M. ; Dybeck, Eric ; McClendon, Christopher L....
Journal of Chemical Theory and Computation.  19 (2023)  15 - p. 5058-5076 , 2023
Link: https://doi.org/10.1021/..
 
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15

Alchemical Free Energy Calculations on Membrane-Associated ..:

Papadourakis, Michail ; Sinenka, Hryhory ; Matricon, Pierre...
Journal of Chemical Theory and Computation.  19 (2023)  21 - p. 7437-7458 , 2023
Link: https://doi.org/10.1021/..
 
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