Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Callum J. Dickson"'
Publikováno v:
Journal of Chemical Information and Modeling. 63:2520-2531
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad1a21d04fdd6d537194f866e69d34d4
https://doi.org/10.1021/acs.jcim.3c00122
https://doi.org/10.1021/acs.jcim.3c00122
Autor:
Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J Dickson, Jose S Duca, Viktor Hornak, David R Koes, Tom Kurtzman
Publikováno v:
PLoS ONE, Vol 14, Iss 8, p e0220113 (2019)
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliab
Externí odkaz:
https://doaj.org/article/1b18d4982db141da83dc26f8ff936f75
Publikováno v:
Journal of Chemical Theory and Computation. 18:1726-1736
We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell membrane lipid compositions, including raft-like domains. Head group torsi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18862d0af111c343fe844e09250b49bb
https://doi.org/10.1021/acs.jctc.1c01217
https://doi.org/10.1021/acs.jctc.1c01217
Autor:
Magd Badaoui, Pedro J. Buigues, Dénes Berta, Gaurav M. Mandana, Hankang Gu, Tamás Földes, Callum J. Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon Parsons, Edina Rosta
Publikováno v:
Journal of Chemical Theory and Computation
Badaoui, M, Buigues, P J, Berta, D, Mandana, G M, Gu, H, Földes, T, Dickson, C J, Hornak, V, Kato, M, Molteni, C, Parsons, S & Rosta, E 2022, ' Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics ', Journal of Chemical Theory and Computation, vol. 18, no. 4, pp. 2543-2555 . https://doi.org/10.1021/acs.jctc.1c00924
Badaoui, M, Buigues, P J, Berta, D, Mandana, G M, Gu, H, Földes, T, Dickson, C J, Hornak, V, Kato, M, Molteni, C, Parsons, S & Rosta, E 2022, ' Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics ', Journal of Chemical Theory and Computation, vol. 18, no. 4, pp. 2543-2555 . https://doi.org/10.1021/acs.jctc.1c00924
The determination of drug residence times, which define the time an inhibitor is in complex with its target, is a fundamental part of the drug discovery process. Synthesis and experimental measurements of kinetic rate constants are, however, expensiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::080fe41a13ee1cbf063f1e1751bc2cf3
Publikováno v:
Journal of chemical information and modeling. 61(12)
Relative binding free-energy (RBFE) calculations are experiencing resurgence in the computer-aided drug design of novel small molecules due to performance gains allowed by cutting-edge molecular mechanic force fields and computer hardware. Applicatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17bf389999af4b4bf8d5e4148cb84035
https://pubmed.ncbi.nlm.nih.gov/34843243
https://pubmed.ncbi.nlm.nih.gov/34843243
Autor:
Edina Rosta, Hankang Gu, Pedro J. Buigues, Viktor Hornak, Magd Badaoui, Simon Parsons, Gaurav M. Mandana, Carla Molteni, Dénes Berta, Callum J. Dickson, Mitsunori Kato
The determination of drug residence times, which define the time an inhibitor is in complex with its target, is a fundamental part of the drug discovery process. Synthesis and experimental measurements of kinetic rate constants are, however, expensiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eab11183e831c862710bc75c8e16f8d6
https://doi.org/10.1101/2021.09.08.459492
https://doi.org/10.1101/2021.09.08.459492
Autor:
Micholas Dean Smith, Jerry M. Parks, Daniel W. Kneller, Jeremy C. Smith, Andrei Golosov, Leighton Coates, Isabella Daidone, Camilo Velez-Vega, Atanu Acharya, Chris Chipot, Callum J. Dickson, Diane L. Lynch, Anna Pavlova, Yui Tik Pang, José S. Duca, James C. Gumbart, Josh V. Vermaas, Andrey Kovalevsky, Laura Zanetti-Polzi
Publikováno v:
Chemical science (Camb. 2010. Online) 12 (2021): 1513–1527. doi:10.1039/d0sc04942e
info:cnr-pdr/source/autori:Pavlova A.; Lynch D.L.; Daidone I.; Zanetti-Polzi L.; Smith M.D.; Chipot C.; Kneller D.W.; Kovalevsky A.; Coates L.; Golosov A.A.; Dickson C.J.; Velez-Vega C.; Duca J.S.; Vermaas J.V.; Pang Y.T.; Acharya A.; Parks J.M.; Smith J.C.; Gumbart J.C./titolo:Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease/doi:10.1039%2Fd0sc04942e/rivista:Chemical science (Camb. 2010. Online)/anno:2021/pagina_da:1513/pagina_a:1527/intervallo_pagine:1513–1527/volume:12
Chemical Science
bioRxiv
info:cnr-pdr/source/autori:Pavlova A.; Lynch D.L.; Daidone I.; Zanetti-Polzi L.; Smith M.D.; Chipot C.; Kneller D.W.; Kovalevsky A.; Coates L.; Golosov A.A.; Dickson C.J.; Velez-Vega C.; Duca J.S.; Vermaas J.V.; Pang Y.T.; Acharya A.; Parks J.M.; Smith J.C.; Gumbart J.C./titolo:Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease/doi:10.1039%2Fd0sc04942e/rivista:Chemical science (Camb. 2010. Online)/anno:2021/pagina_da:1513/pagina_a:1527/intervallo_pagine:1513–1527/volume:12
Chemical Science
bioRxiv
The main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is an attractive target for antiviral therapeutics. Recently, many high-resolution apo and inhibitor-bound structures of Mpro, a cysteine protease, have been det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db05abd3afa28ed59d184b59fb815e36
https://pubs.rsc.org/en/content/articlelanding/2021/SC/D0SC04942E#!divAbstract
https://pubs.rsc.org/en/content/articlelanding/2021/SC/D0SC04942E#!divAbstract
Publikováno v:
Journal of chemical information and modeling. 60(1)
The Kv11.1 potassium channel, encoded by the human ether-a-go-go-related gene (hERG), plays an essential role in the cardiac action potential. hERG blockade by small molecules can induce "torsade de pointes" arrhythmias and sudden death; as such, it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6310085c798f25a01339e45e6258715b
https://pubmed.ncbi.nlm.nih.gov/31880933
https://pubmed.ncbi.nlm.nih.gov/31880933
Publikováno v:
Biochimica et Biophysica Acta (BBA) - Biomembranes. 1859:177-194
The membrane dipole potential (Ψd) constitutes one of three electrical potentials generated by cell membranes. Ψd arises from the unfavorable parallel alignment of phospholipid and water dipoles, and varies in magnitude both longitudinally and late
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3601a19eb29be7e5378587c197ab227
https://doi.org/10.1016/j.bbamem.2016.11.005
https://doi.org/10.1016/j.bbamem.2016.11.005
Autor:
Tom Kurtzman, José S. Duca, Callum J. Dickson, David Ryan Koes, Steven Ramsey, Lieyang Chen, Anthony Cruz, Viktor Hornak
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::798176a7370393047999e5e0b30cab0b
https://doi.org/10.26434/chemrxiv.7886165.v1
https://doi.org/10.26434/chemrxiv.7886165.v1