Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Andrew Potterton"'
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4774a027af94670eb33cca9671267719
https://doi.org/10.1021/acs.jctc.3c00020
https://doi.org/10.1021/acs.jctc.3c00020
We subject a series of five protein-ligand systems which contain important SARS- CoV-2 targets - 3-chymotrypsin-like protease, papain-like protease and adenosine ribose phosphatase - to long-timescale and adaptive sampling molecular dynamics simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::134099822017f6329cb1f2314957a906
https://doi.org/10.26434/chemrxiv-2022-332f2-v2
https://doi.org/10.26434/chemrxiv-2022-332f2-v2
We subject a series of five protein-ligand systems which contain important SARS-CoV-2 targets - 3-chymotrypsin-like protease, papain-like protease and adenosine ribose phosphatase - to long- timescale and adaptive sampling molecular dynamics simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5e7b7e7530a0fd5248bf4f31a57e7d9
https://doi.org/10.26434/chemrxiv-2022-332f2
https://doi.org/10.26434/chemrxiv-2022-332f2
Publikováno v:
Artificial Intelligence in Drug Design ISBN: 9781071617861
Drug-target residence time, the duration of binding at a given protein target, has been shown in some protein families to be more significant for conferring efficacy than binding affinity. To carry out efficient optimization of residence time in drug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae909e9bc2eb004d8dfb46df2ea6ac17
https://doi.org/10.1007/978-1-0716-1787-8_8
https://doi.org/10.1007/978-1-0716-1787-8_8
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2390
Drug-target residence time, the duration of binding at a given protein target, has been shown in some protein families to be more significant for conferring efficacy than binding affinity. To carry out efficient optimization of residence time in drug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::482a84fb0fc8d8ec8525f9321cc09afc
https://pubmed.ncbi.nlm.nih.gov/34731470
https://pubmed.ncbi.nlm.nih.gov/34731470
Autor:
Maciej Malawski, Andrea Townsend-Nicholson, Andrew Potterton, Peter V. Coveney, David W. Wright, Fouad S. Husseini, Alexander Heifetz, Shunzhou Wan
Publikováno v:
Interface Focus
We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a03489ea487a6b953622ac96bcd28b9
Autor:
Andrew, Potterton, Fouad S, Husseini, Michelle W Y, Southey, Mike J, Bodkin, Alexander, Heifetz, Peter V, Coveney, Andrea, Townsend-Nicholson
Publikováno v:
Journal of chemical theory and computation. 15(5)
Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for optimization in drug discovery programs. However, its in silico prediction has proven difficult.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5ccca33f78d2c3a8b6b7c48ca68af8c3
https://pubmed.ncbi.nlm.nih.gov/30893556
https://pubmed.ncbi.nlm.nih.gov/30893556
Autor:
Inaki Morao, Nojood A. Altwaijry, Andrea Townsend-Nicholson, Andrew Potterton, Alexander Heifetz
Publikováno v:
Current Opinion in Structural Biology
There has been a recent and prolific expansion in the number of GPCR crystal structures being solved: in both active and inactive forms and in complex with ligand, with G protein and with each other. Despite this, there is relatively little experimen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb8c10ca57dc286545ec6c4abf752c3d
Autor:
Fouad S. Husseini, Michelle Southey, Michael J. Bodkin, Alexander Heifetz, Andrew Potterton, Andrea Townsend-Nicholson, Peter V. Coveney
Publikováno v:
Journal of Chemical Theory and Computation
Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for optimization in drug discovery programs. However, its in silico prediction has proven difficult.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b596bb329341bcb8e7c9444dff1b0a4c
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 1705
There is a substantial amount of historical ligand binding data available from site-directed mutagenesis (SDM) studies of many different GPCR subtypes. This information was generated prior to the wave of GPCR crystal structure, in an effort to unders
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0e1b1289e910a4059b258fc16392a535
https://pubmed.ncbi.nlm.nih.gov/29188570
https://pubmed.ncbi.nlm.nih.gov/29188570