Works matching AU Hirst, Jonathan D.

Results: 40

Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 16, p. 1, doi. 10.1002/chem.202202503

By:

Griffiths, Rhys C.;
Smith, Frances R.;
Diyuan Li;
Wyatt, Jasmine;
Rogers, David M.;
Long, Jed E.;
Cusin, Lola M. L.;
Tighe, Patrick J.;
Layfield, Robert;
Hirst, Jonathan D.;
Müller, Manuel M.;
Mitchell, Nicholas J.

Publication type:

Article

Late‐Stage Functionalization by Chan–Lam Amination: Rapid Access to Potent and Selective Integrin Inhibitors.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 34, p. 7678, doi. 10.1002/chem.202001059

By:

Robinson, Henry;
Oatley, Steven A.;
Rowedder, James E.;
Slade, Pawel;
Macdonald, Simon J. F.;
Argent, Stephen P.;
Hirst, Jonathan D.;
McInally, Thomas;
Moody, Christopher J.

Publication type:

Article

DichroCalc--circular and linear dichroism online.

Published in:

Bioinformatics, 2009, v. 25, n. 4, p. 539

By:

Benjamin M. Bulheller;
Jonathan D. Hirst

Publication type:

Article

Prediction of recursive convex hull class assignments for protein residues.

Published in:

Bioinformatics, 2008, v. 24, n. 7, p. 916, doi. 10.1093/bioinformatics/btn050

By:

Michael Stout;
Jaume Bacardit;
Jonathan D. Hirst;
Natalio Krasnogor

Publication type:

Article

Lattice models of peptide aggregation: Evaluation of conformational search algorithms.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1638, doi. 10.1002/jcc.20306

By:

Oakley, Mark T.;
Garibaldi, Jonathan M.;
Hirst, Jonathan D.

Publication type:

Article

Assessing search strategies for flexible docking.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 14, p. 1623, doi. 10.1002/(SICI)1096-987X(19981115)19:14<1623::AID-JCC8>3.0.CO;2-L

By:

Vieth, Michal;
Hirst, Jonathan D.;
Dominy, Brian N.;
Daigler, Heidi;
Brooks, Charles L.

Publication type:

Article

Assessing energy functions for flexible docking.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 14, p. 1612, doi. 10.1002/(SICI)1096-987X(19981115)19:14<1612::AID-JCC7>3.0.CO;2-M

By:

Vieth, Michal;
Hirst, Jonathan D.;
Kolinski, Andrzej;
Brooks, Charles L.

Publication type:

Article

Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 43, p. 15280, doi. 10.1002/chem.201602263

By:

Solé‐Daura, Albert;
Goovaerts, Vincent;
Stroobants, Karen;
Absillis, Gregory;
Jiménez‐Lozano, Pablo;
Poblet, Josep M.;
Hirst, Jonathan D.;
Parac‐Vogt, Tatjana N.;
Carbó, Jorge J.

Publication type:

Article

Cover Picture: Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations (Chem. Eur. J. 43/2016).

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 43, p. 15153, doi. 10.1002/chem.201603456

By:

Solé‐Daura, Albert;
Goovaerts, Vincent;
Stroobants, Karen;
Absillis, Gregory;
Jiménez‐Lozano, Pablo;
Poblet, Josep M.;
Hirst, Jonathan D.;
Parac‐Vogt, Tatjana N.;
Carbó, Jorge J.

Publication type:

Article

Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 43, p. 15157, doi. 10.1002/chem.201603740

By:

Solé‐Daura, Albert;
Goovaerts, Vincent;
Stroobants, Karen;
Absillis, Gregory;
Jiménez‐Lozano, Pablo;
Poblet, Josep M.;
Hirst, Jonathan D.;
Parac‐Vogt, Tatjana N.;
Carbó, Jorge J.

Publication type:

Article

Predicting protein secondary structure by cascade-correlation neural networks.

Published in:

Bioinformatics, 2004, v. 20, n. 3, p. 419, doi. 10.1093/bioinformatics/btg423

By:

Matthew J. Wood;
Jonathan D. Hirst

Publication type:

Article

Theoretical studies of the amide I vibrational frequencies of [Leu]-enkephalin.

Published in:

Molecular Physics, 2005, v. 103, n. 11/12, p. 1531, doi. 10.1080/00268970500052387

By:

Watson, Tim M.;
Hirst, Jonathan D.

Publication type:

Article

Machine learning insights into predicting biogas separation in metal-organic frameworks.

Published in:

Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01166-7

By:

Cooley, Isabel;
Boobier, Samuel;
Hirst, Jonathan D.;
Besley, Elena

Publication type:

Article

Nicholas A. Besley (1972–2021).

Published in:

2023

By:

Hirst, Jonathan D.;
Teale, Andrew M.;
Stace, Anthony J.;
Knowles, Peter J.

Publication type:

Obituary

Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.

Published in:

Molecular Physics, 2023, v. 121, n. 9/10, p. 1, doi. 10.1080/00268976.2022.2124201

By:

Silva, Arnaldo F.;
Guest, Ellen E.;
Falcone, Bruno N.;
Pickett, Stephen D.;
Rogers, David M.;
Hirst, Jonathan D.

Publication type:

Article

Electronic circular dichroism of proteins computed using a diabatisation scheme.

Published in:

Molecular Physics, 2023, v. 121, n. 7/8, p. 1, doi. 10.1080/00268976.2022.2133748

By:

Rogers, David M.;
Do, Hainam;
Hirst, Jonathan D.

Publication type:

Article

Docking and molecular dynamics simulations of the ternary complex nisin<sub>2</sub>:lipid II.

Published in:

Scientific Reports, 2016, p. 21185, doi. 10.1038/srep21185

By:

Mulholland, Sam;
Turpin, Eleanor R.;
Bonev, Boyan B.;
Hirst, Jonathan D.

Publication type:

Article

Artificial intelligence for small molecule anticancer drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2024, v. 19, n. 8, p. 933, doi. 10.1080/17460441.2024.2367014

By:

Duo, Lihui;
Liu, Yu;
Ren, Jianfeng;
Tang, Bencan;
Hirst, Jonathan D.

Publication type:

Article

Conformation and dynamics of the three-helix bundle UBA domain of p62 from experiment and simulation.

Published in:

Proteins, 2008, v. 71, n. 1, p. 227, doi. 10.1002/prot.21692

By:

Evans, Clare-Louise;
Long, Jed E.;
Gallagher, Thomas R. A.;
Hirst, Jonathan D.;
Searle, Mark S.

Publication type:

Article

Protein secondary structure prediction with dihedral angles.

Published in:

Proteins, 2005, v. 59, n. 3, p. 476, doi. 10.1002/prot.20435

By:

Wood, Matthew J.;
Hirst, Jonathan D.

Publication type:

Article

Molecular dynamics simulations of a helicase.

Published in:

Proteins, 2003, v. 52, n. 2, p. 254, doi. 10.1002/prot.10400

By:

Katherine Cox;
Tim Watson;
Panos Soultanas;
Jonathan D. Hirst

Publication type:

Article

Predicting leucine zipper structures from sequence.

Published in:

Protein Engineering, 1996, v. 9, n. 8, p. 657, doi. 10.1093/protein/9.8.657

By:

Hirst, Jonathan D.;
Vieth, Michal;
Skolnick, Jeffrey;
Brooks, Charles L.

Publication type:

Article

Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1.

Published in:

Molecules, 2021, v. 26, n. 24, p. 7492, doi. 10.3390/molecules26247492

By:

Zhou, Jiajun;
Wu, Shiying;
Lee, Boon Giin;
Chen, Tianwei;
He, Ziqi;
Lei, Yukun;
Tang, Bencan;
Hirst, Jonathan D.

Publication type:

Article

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides.

Published in:

Molecules, 2021, v. 26, n. 2, p. 396, doi. 10.3390/molecules26020396

By:

Segatta, Francesco;
Rogers, David M.;
Dyer, Naomi T.;
Guest, Ellen E.;
Li, Zhuo;
Do, Hainam;
Nenov, Artur;
Garavelli, Marco;
Hirst, Jonathan D.;
Gascón, José A.

Publication type:

Article

Active Search for Computer‐aided Drug Design.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700130

By:

Oglic, Dino;
Oatley, Steven A.;
Macdonald, Simon J. F.;
Mcinally, Thomas;
Garnett, Roman;
Hirst, Jonathan D.;
Gärtner, Thomas

Publication type:

Article

Molecular Dynamics Simulations Using Graphics Processing Units.

Published in:

Molecular Informatics, 2011, v. 30, n. 6/7, p. 498, doi. 10.1002/minf.201100042

By:

Baker, John A.;
Hirst, Jonathan D.

Publication type:

Article

Short Hydrogen Bonds, Circular Dichroism, and Over-Estimates of Peptide Helicity.

Published in:

Angewandte Chemie International Edition, 2001, v. 40, n. 19, p. 3619, doi. 10.1002/1521-3773(20011001)40:19<3619::AID-ANIE3619>3.0.CO;2-4

By:

Dang, Zhijing;
Hirst, Jonathan D.

Publication type:

Article

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 17, p. 1495, doi. 10.1002/jcc.24793

By:

Suess, Christian J.;
Hirst, Jonathan D.;
Besley, Nicholas A.

Publication type:

Article

Computing infrared spectra of proteins using the exciton model.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1362, doi. 10.1002/jcc.24674

By:

Husseini, Fouad S.;
Robinson, David;
Hunt, Neil T.;
Parker, Anthony W.;
Hirst, Jonathan D.

Publication type:

Article

Water order profiles on phospholipid/cholesterol membrane bilayer surfaces.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2613, doi. 10.1002/jcc.21840

By:

Robinson, David;
Besley, Nicholas A.;
O'shea, Paul;
Hirst, Jonathan D.

Publication type:

Article

Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin.

Published in:

Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 1, p. 1, doi. 10.1007/s10822-009-9307-y

By:

Hussain, Abrar;
Melville, James L.;
Hirst, Jonathan D.

Publication type:

Article

Statistical Analysis of Unlabeled Point Sets: Comparing Molecules in Chemoinformatics.

Published in:

Biometrics, 2007, v. 63, n. 1, p. 237, doi. 10.1111/j.1541-0420.2006.00622.x

By:

Dryden, Ian L.;
Hirst, Jonathan D.;
Melville, James L.

Publication type:

Article

Predicting β-turns and their types usingpredicted backbone dihedral angles andsecondary structures.

Published in:

BMC Bioinformatics, 2010, v. 11, p. 407, doi. 10.1186/1471-2105-11-407

By:

Kountouris, Petros;
Hirst, Jonathan D.

Publication type:

Article

Automatic structure classification of smallproteins using random forest.

Published in:

BMC Bioinformatics, 2010, v. 11, p. 364, doi. 10.1186/1471-2105-11-364

By:

Jain, Pooja;
Hirst, Jonathan D.

Publication type:

Article

Automated Alphabet Reduction for Protein Datasets.

Published in:

BMC Bioinformatics, 2009, v. 10, p. 1, doi. 10.1186/1471-2105-10-6

By:

Bacardit, Jaume;
Stout, Michael;
Hirst, Jonathan D.;
Valencia, Alfonso;
Smith, Robert E.;
Krasnogor, Natalio

Publication type:

Article

ProCKSI: a decision support system for Protein (Structure) Comparison, Knowledge, Similarity and Information.

Published in:

BMC Bioinformatics, 2007, v. 8, p. 416, doi. 10.1186/1471-2105-8-416

By:

Barthel, Daniel;
Hirst, Jonathan D.;
Blazewicz, Jacek;
Burke, Edmund K.;
Krasnogor, Natalio

Publication type:

Article

COMPARISON OF ARTIFICIAL INTELLIGENCE METHODS FOR MODELING PHARMACEUTICAL QSARS.

Published in:

Applied Artificial Intelligence, 1995, v. 9, n. 2, p. 213, doi. 10.1080/08839519508945474

By:

KING, ROSS D.;
HIRST, JONATHAN D.;
STERNBERG, MICHAEL J. E.

Publication type:

Article

Solvent flashcards: a visualisation tool for sustainable chemistry.

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00854-9

By:

Heeley, Joseph;
Boobier, Samuel;
Hirst, Jonathan D.

Publication type:

Article

First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond.

Published in:

Chirality, 2006, v. 18, n. 5, p. 340, doi. 10.1002/chir.20264

By:

Oakley, Mark T.;
Bulheller, Benjamin M.;
Hirst, Jonathan D.

Publication type:

Article

Calculations of protein circular dichroism from first principles.

Published in:

Chirality, 2004, v. 16, n. 4, p. 234, doi. 10.1002/chir.20018

By:

Rogers, David M.;
Hirst, Jonathan D.

Publication type:

Article