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Jonathan D. Hirst, Ph.D - Publications

Affiliations: 
1993-1994 Carnegie Mellon University, Pittsburgh, PA 
 1994-1996 Scripps Research Institute, La Jolla, La Jolla, CA, United States 
 1999- Chemistry University of Nottingham, Nottingham, England, United Kingdom 
Area:
Computational chemistry
Website:
http://www.nottingham.ac.uk/chemistry/people/jonathan.hirst
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109 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Robinson D, Alarfaji SS, Hirst JD. Benzene, Toluene, and Monosubstituted Derivatives: Diabatic Nature of the Oscillator Strengths of S ← S Transitions. The Journal of Physical Chemistry. A. PMID 34132093 DOI: 10.1021/acs.jpca.1c01685  0.335
2020 Li Z, Hirst JD. Computed optical spectra of SARS-CoV-2 proteins. Chemical Physics Letters. 758: 137935. PMID 33518776 DOI: 10.1016/J.Cplett.2020.137935  0.355
2020 Jiang L, Rogers DM, Hirst JD, Do H. Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene. Journal of Chemical Theory and Computation. PMID 32649197 DOI: 10.1021/Acs.Jctc.0C00399  0.344
2020 Baiz CR, Błasiak B, Bredenbeck J, Cho M, Choi JH, Corcelli SA, Dijkstra AG, Feng CJ, Garrett-Roe S, Ge NH, Hanson-Heine MWD, Hirst JD, Jansen TLC, Kwac K, Kubarych KJ, et al. Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chemical Reviews. PMID 32598850 DOI: 10.1021/Acs.Chemrev.9B00813  0.361
2020 Auvray F, Hirst JD. Unfolding Dynamics of a Photoswitchable Helical Peptide. The Journal of Physical Chemistry. B. 124: 5380-5392. PMID 32515979 DOI: 10.1021/Acs.Jpcb.0C04017  0.344
2020 Guest EE, Oatley SA, Macdonald SJF, Hirst JD. Molecular Simulation of αVβ6 Integrin Inhibitors. Journal of Chemical Information and Modeling. PMID 32421320 DOI: 10.1021/Acs.Jcim.0C00254  0.322
2019 Auvray F, Dennetiere D, Giuliani A, Jamme F, Wien F, Nay B, Zirah S, Polack F, Menneglier C, Lagarde B, Hirst JD, Réfrégiers M. Time resolved transient circular dichroism spectroscopy using synchrotron natural polarization. Structural Dynamics (Melville, N.Y.). 6: 054307. PMID 31700943 DOI: 10.1063/1.5120346  0.326
2019 Michaelis M, Hildebrand N, Meissner RH, Wurzler N, Li Z, Hirst JD, Micsonai A, Kardos J, Delle Piane M, Colombi Ciacchi L. Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of their CD Spectra. The Journal of Physical Chemistry. B. PMID 31290327 DOI: 10.1021/Acs.Jpcb.9B03932  0.396
2019 Rogers DM, Jasim SB, Dyer NT, Auvray F, Réfrégiers M, Hirst JD. Electronic Circular Dichroism Spectroscopy of Proteins Chem. 5: 2751-2774. DOI: 10.1016/J.Chempr.2019.07.008  0.377
2018 Oglic D, Oatley SA, Macdonald SJF, Mcinally T, Garnett R, Hirst JD, Gärtner T. Active Search for Computer-Aided Drug Design. Molecular Informatics. PMID 29388736 DOI: 10.1002/Minf.201700130  0.313
2018 Hildebrand N, Michaelis M, Wurzler N, Li Z, Hirst JD, Micsonai A, Kardos J, Gil-Ley A, Bussi G, Köppen S, Delle Piane M, Ciacchi LC. Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica Acs Biomaterials Science & Engineering. 4: 4036-4050. DOI: 10.1021/Acsbiomaterials.8B00819  0.334
2017 Shaw DJ, Hill RE, Simpson N, Husseini FS, Robb K, Greetham GM, Towrie M, Parker AW, Robinson D, Hirst JD, Hoskisson PA, Hunt NT. Examining the role of protein structural dynamics in drug resistance in. Chemical Science. 8: 8384-8399. PMID 29619185 DOI: 10.1039/C7Sc03336B  0.464
2017 Jasim SB, Li Z, Guest EE, Hirst JD. DichroCalc: Improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet. Journal of Molecular Biology. PMID 29258819 DOI: 10.1016/J.Jmb.2017.12.009  0.436
2017 Li Z, Hirst JD. Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet. Chemical Science. 8: 4318-4333. PMID 29163925 DOI: 10.1039/C7Sc00586E  0.423
2017 Suess CJ, Hirst JD, Besley NA. Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin. Journal of Computational Chemistry. PMID 28369976 DOI: 10.1002/Jcc.24793  0.322
2016 Husseini FS, Robinson D, Hunt NT, Parker AW, Hirst JD. Computing infrared spectra of proteins using the exciton model. Journal of Computational Chemistry. PMID 27868210 DOI: 10.1002/Jcc.24674  0.526
2016 Solé-Daura A, Goovaerts V, Stroobants K, Absillis G, Jiménez-Lozano P, Poblet JM, Hirst JD, Parac-Vogt TN, Carbó JJ. Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27531593 DOI: 10.1002/Chem.201602263  0.316
2016 Hanson-Heine MW, Husseini FS, Hirst JD, Besley NA. Simulation of the Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes. Journal of Chemical Theory and Computation. PMID 26913672 DOI: 10.1021/Acs.Jctc.5B01198  0.322
2016 Solé-Daura A, Goovaerts V, Stroobants K, Absillis G, Jiménez-Lozano P, Poblet JM, Hirst JD, Parac-Vogt TN, Carbó JJ. Cover Picture: Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations (Chem. Eur. J. 43/2016) Chemistry - a European Journal. 22: 15153-15153. DOI: 10.1002/Chem.201603456  0.331
2015 Li Z, Robinson D, Hirst JD. Vibronic structure in the far-UV electronic circular dichroism spectra of proteins. Faraday Discussions. 177: 329-44. PMID 25607609 DOI: 10.1039/C4Fd00163J  0.527
2014 Turpin ER, Mulholland S, Teale AM, Bonev BB, Hirst JD. New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations Rsc Advances. 4: 48621-48631. DOI: 10.1039/C4Ra09897H  0.353
2013 Hill RE, Hunt NT, Hirst JD. Studying biomacromolecules with two-dimensional infrared spectroscopy. Advances in Protein Chemistry and Structural Biology. 93: 1-36. PMID 24018321 DOI: 10.1016/B978-0-12-416596-0.00001-4  0.374
2012 Turpin ER, Hirst JD. Transformation of the dihedral corrective map for d-amino residues using the CHARMM force field Chemical Physics Letters. 543: 142-145. DOI: 10.1016/J.Cplett.2012.06.041  0.327
2011 Hussain A, Shaw PE, Hirst JD. Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. Journal of Cheminformatics. 3: 49. PMID 22044511 DOI: 10.1186/1758-2946-3-49  0.304
2011 Robinson D, Besley NA, O'Shea P, Hirst JD. Water order profiles on phospholipid/cholesterol membrane bilayer surfaces. Journal of Computational Chemistry. 32: 2613-8. PMID 21633961 DOI: 10.1002/Jcc.21840  0.407
2011 Robinson D, Besley NA, O'Shea P, Hirst JD. Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study. The Journal of Physical Chemistry. B. 115: 4160-7. PMID 21425824 DOI: 10.1021/Jp1111372  0.431
2011 Gaigeot MP, Besley NA, Hirst JD. Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide. The Journal of Physical Chemistry. B. 115: 5526-35. PMID 21344909 DOI: 10.1021/Jp111140F  0.362
2011 Chen P, Evans CL, Hirst JD, Searle MS. Structural insights into the two sequential folding transition states of the PB1 domain of NBR1 from Φ value analysis and biased molecular dynamics simulations. Biochemistry. 50: 125-35. PMID 21121670 DOI: 10.1021/Bi1016793  0.585
2011 Pu M, Garrahan JP, Hirst JD. Comparison of implicit solvent models and force fields in molecular dynamics simulations of the PB1 domain Chemical Physics Letters. 515: 283-289. DOI: 10.1016/J.Cplett.2011.09.026  0.313
2010 Turpin ER, Bonev BB, Hirst JD. Stereoselective disulfide formation stabilizes the local peptide conformation in nisin mimics. Biochemistry. 49: 9594-603. PMID 20882989 DOI: 10.1021/Bi101214T  0.304
2010 Do H, Wheatley RJ, Hirst JD. Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation. Physical Chemistry Chemical Physics : Pccp. 12: 13266-72. PMID 20830386 DOI: 10.1039/C0Cp00620C  0.307
2010 Jiang J, Abramavicius D, Falvo C, Bulheller BM, Hirst JD, Mukamel S. Simulation of two-dimensional ultraviolet spectroscopy of amyloid fibrils. The Journal of Physical Chemistry. B. 114: 12150-6. PMID 20795695 DOI: 10.1021/Jp1046968  0.336
2010 Kountouris P, Hirst JD. Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures. Bmc Bioinformatics. 11: 407. PMID 20673368 DOI: 10.1186/1471-2105-11-407  0.305
2010 Jain P, Hirst JD. Automatic structure classification of small proteins using random forest. Bmc Bioinformatics. 11: 364. PMID 20594334 DOI: 10.1186/1471-2105-11-364  0.321
2010 Jiang J, Abramavicius D, Bulheller BM, Hirst JD, Mukamel S. Ultraviolet spectroscopy of protein backbone transitions in aqueous solution: combined QM and MM simulations. The Journal of Physical Chemistry. B. 114: 8270-7. PMID 20503991 DOI: 10.1021/Jp101980A  0.434
2010 Abramavicius D, Jiang J, Bulheller BM, Hirst JD, Mukamel S. Simulation study of chiral two-dimensional ultraviolet spectroscopy of the protein backbone. Journal of the American Chemical Society. 132: 7769-75. PMID 20481498 DOI: 10.1021/Ja101968G  0.4
2010 Hussain A, Melville JL, Hirst JD. Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin. Journal of Computer-Aided Molecular Design. 24: 1-15. PMID 19890607 DOI: 10.1007/S10822-009-9307-Y  0.307
2010 Jiang J, Abramavicius D, Falvo C, Bulheller B, Hirst J, Mukamel S. Simulation of Two Dimensional Ultraviolet (2DUV) Spectroscopy of Amyloid Fibrils Nature Precedings. 5: 1-1. DOI: 10.1038/Npre.2010.4369.1  0.337
2009 Spowage BM, Bruce CL, Hirst JD. Interpretable correlation descriptors for quantitative structure-activity relationships. Journal of Cheminformatics. 1: 22. PMID 20151000 DOI: 10.1186/1758-2946-1-22  0.32
2009 Kountouris P, Hirst JD. Prediction of backbone dihedral angles and protein secondary structure using support vector machines. Bmc Bioinformatics. 10: 437. PMID 20025785 DOI: 10.1186/1471-2105-10-437  0.364
2009 Robinson D, Besley NA, O'Shea P, Hirst JD. Calculating the fluorescence of 5-hydroxytryptophan in proteins. The Journal of Physical Chemistry. B. 113: 14521-8. PMID 19795822 DOI: 10.1021/Jp9071108  0.49
2009 Jain P, Hirst JD. Exploring protein structural dissimilarity to facilitate structure classification. Bmc Structural Biology. 9: 60. PMID 19765314 DOI: 10.1186/1472-6807-9-60  0.361
2009 Bulheller BM, Rodger A, Hicks MR, Dafforn TR, Serpell LC, Marshall KE, Bromley EH, King PJ, Channon KJ, Woolfson DN, Hirst JD. Flow linear dichroism of some prototypical proteins. Journal of the American Chemical Society. 131: 13305-14. PMID 19715308 DOI: 10.1021/Ja902662E  0.313
2009 Bulheller BM, Panto? GD, Sanders JK, Hirst JD. Electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes. Physical Chemistry Chemical Physics : Pccp. 11: 6060-5. PMID 19606314 DOI: 10.1039/B905187B  0.393
2009 Jain P, Garibaldi JM, Hirst JD. Supervised machine learning algorithms for protein structure classification. Computational Biology and Chemistry. 33: 216-23. PMID 19473879 DOI: 10.1016/J.Compbiolchem.2009.04.004  0.332
2009 Robinson D, Besley NA, Lunt EA, O'Shea P, Hirst JD. Electronic structure of 5-hydroxyindole: from gas phase to explicit solvation. The Journal of Physical Chemistry. B. 113: 2535-41. PMID 19195993 DOI: 10.1021/Jp808943D  0.473
2009 Bulheller BM, Hirst JD. DichroCalc--circular and linear dichroism online. Bioinformatics (Oxford, England). 25: 539-40. PMID 19129206 DOI: 10.1093/Bioinformatics/Btp016  0.342
2009 Bacardit J, Stout M, Hirst JD, Valencia A, Smith RE, Krasnogor N. Automated alphabet reduction for protein datasets. Bmc Bioinformatics. 10: 6. PMID 19126227 DOI: 10.1186/1471-2105-10-6  0.343
2008 Oakley MT, Barthel D, Bykov Y, Garibaldi JM, Burke EK, Krasnogor N, Hirst JD. Search strategies in structural bioinformatics. Current Protein & Peptide Science. 9: 260-74. PMID 18537681 DOI: 10.2174/138920308784534032  0.361
2008 Stout M, Bacardit J, Hirst JD, Krasnogor N. Prediction of recursive convex hull class assignments for protein residues. Bioinformatics (Oxford, England). 24: 916-23. PMID 18252738 DOI: 10.1093/Bioinformatics/Btn050  0.347
2008 Bulheller BM, Miles AJ, Wallace BA, Hirst JD. Charge-transfer transitions in the vacuum-ultraviolet of protein circular dichroism spectra. The Journal of Physical Chemistry. B. 112: 1866-74. PMID 18198861 DOI: 10.1021/Jp077462K  0.354
2008 Evans CL, Long JE, Gallagher TR, Hirst JD, Searle MS. Conformation and dynamics of the three-helix bundle UBA domain of p62 from experiment and simulation. Proteins. 71: 227-40. PMID 17932931 DOI: 10.1002/Prot.21692  0.593
2007 Barthel D, Hirst JD, B?azewicz J, Burke EK, Krasnogor N. ProCKSI: a decision support system for Protein (structure) Comparison, Knowledge, Similarity and Information. Bmc Bioinformatics. 8: 416. PMID 17963510 DOI: 10.1186/1471-2105-8-416  0.366
2007 Bulheller BM, Rodger A, Hirst JD. Circular and linear dichroism of proteins. Physical Chemistry Chemical Physics : Pccp. 9: 2020-35. PMID 17464384 DOI: 10.1039/B615870F  0.392
2007 Dryden IL, Hirst JD, Melville JL. Statistical analysis of unlabeled point sets: comparing molecules in chemoinformatics. Biometrics. 63: 237-51. PMID 17447950 DOI: 10.1111/J.1541-0420.2006.00622.X  0.307
2007 Oakley MT, Guichard G, Hirst JD. Calculations on the electronic excited states of ureas and oligoureas. The Journal of Physical Chemistry. B. 111: 3274-9. PMID 17388455 DOI: 10.1021/Jp067890A  0.337
2007 Melville JL, Hirst JD. TMACC: interpretable correlation descriptors for quantitative structure-activity relationships. Journal of Chemical Information and Modeling. 47: 626-34. PMID 17381177 DOI: 10.1021/Ci6004178  0.355
2007 Melville JL, Moal IH, Baker-Glenn C, Shaw PE, Pattenden G, Hirst JD. The structural determinants of macrolide-actin binding: in silico insights. Biophysical Journal. 92: 3862-7. PMID 17351011 DOI: 10.1529/Biophysj.106.103580  0.326
2006 Oakley MT, Hirst JD. Charge-transfer transitions in protein circular dichroism calculations. Journal of the American Chemical Society. 128: 12414-5. PMID 16984181 DOI: 10.1021/Ja0644125  0.363
2006 la Cour Jansen T, Dijkstra AG, Watson TM, Hirst JD, Knoester J. Modeling the amide I bands of small peptides. The Journal of Chemical Physics. 125: 44312. PMID 16942147 DOI: 10.1063/1.2218516  0.328
2006 Oakley MT, Bulheller BM, Hirst JD. First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond. Chirality. 18: 340-7. PMID 16557524 DOI: 10.1002/Chir.20264  0.398
2006 Rogers DM, Hirst JD, Lee EPF, Wright TG. Ab initio study of the toluene dimer Chemical Physics Letters. 427: 410-413. DOI: 10.1016/J.Cplett.2006.07.022  0.341
2006 Stout M, Bacardit J, Hirst JD, Krasnogor N, Blazewicz J. From HP lattice models to real proteins: Coordination number prediction using learning classifier systems Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 3907: 208-220. DOI: 10.1007/11732242_19  0.361
2005 Rogers DM, Besley NA, O'Shea P, Hirst JD. Modeling the absorption spectrum of tryptophan in proteins. The Journal of Physical Chemistry. B. 109: 23061-9. PMID 16854004 DOI: 10.1021/Jp053309J  0.366
2005 Blackburne BP, Hirst JD. Population dynamics simulations of functional model proteins. The Journal of Chemical Physics. 123: 154907. PMID 16252972 DOI: 10.1063/1.2056545  0.353
2005 Oakley MT, Garibaldi JM, Hirst JD. Lattice models of peptide aggregation: evaluation of conformational search algorithms. Journal of Computational Chemistry. 26: 1638-46. PMID 16170797 DOI: 10.1002/Jcc.20306  0.34
2005 Melville JL, Lovelock KR, Wilson C, Allbutt B, Burke EK, Lygo B, Hirst JD. Exploring phase-transfer catalysis with molecular dynamics and 3D/4D quantitative structure-selectivity relationships. Journal of Chemical Information and Modeling. 45: 971-81. PMID 16045291 DOI: 10.1021/Ci050051L  0.34
2005 McNeany TJ, Hirst JD. Inhibition of the tyrosine kinase, Syk, analyzed by stepwise nonparametric regression. Journal of Chemical Information and Modeling. 45: 768-76. PMID 15921466 DOI: 10.1021/Ci049631T  0.306
2005 Wood MJ, Hirst JD. Protein secondary structure prediction with dihedral angles. Proteins. 59: 476-81. PMID 15778963 DOI: 10.1002/Prot.20435  0.369
2005 Watson TM, Hirst JD. Theoretical studies of the amide I vibrational frequencies of [Leu]-enkephalin Molecular Physics. 103: 1531-1546. DOI: 10.1080/00268970500052387  0.336
2005 Pelta D, Krasnogor N, Bousono-Calzon C, Verdegay JL, Hirst J, Burke E. A fuzzy sets based generalization of contact maps for the overlap of protein structures Fuzzy Sets and Systems. 152: 103-123. DOI: 10.1016/J.Fss.2004.10.017  0.355
2004 Besley NA, Oakley MT, Cowan AJ, Hirst JD. A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides. Journal of the American Chemical Society. 126: 13502-11. PMID 15479106 DOI: 10.1021/Ja047603L  0.37
2004 Rogers DM, Hirst JD. First-principles calculations of protein circular dichroism in the near ultraviolet. Biochemistry. 43: 11092-102. PMID 15323568 DOI: 10.1021/Bi049031N  0.38
2004 Rogers DM, Hirst JD. Calculations of protein circular dichroism from first principles. Chirality. 16: 234-43. PMID 15034906 DOI: 10.1002/Chir.20018  0.411
2004 Wood MJ, Hirst JD. Predicting protein secondary structure by cascade-correlation neural networks. Bioinformatics (Oxford, England). 20: 419-20. PMID 14960469 DOI: 10.1093/Bioinformatics/Btg423  0.339
2004 Watson TM, Hirst JD. Vibrational analysis of capped [Leu]enkephalin Physical Chemistry Chemical Physics. 6: 2580-2587. DOI: 10.1039/B315501C  0.353
2004 Watson TM, Hirst JD. Calculating vibrational frequencies of amides: From formamide to concanavalin A Physical Chemistry Chemical Physics. 6: 998-1005. DOI: 10.1039/B312181J  0.414
2004 Gilbert ATB, Hirst JD. Charge-transfer transitions in protein circular dichroism spectra Journal of Molecular Structure: Theochem. 675: 53-60. DOI: 10.1016/J.Theochem.2003.12.038  0.347
2003 Cox K, Watson T, Soultanas P, Hirst JD. Molecular dynamics simulations of a helicase. Proteins. 52: 254-62. PMID 12833548 DOI: 10.1002/Prot.10400  0.315
2003 Hirst JD, Bhattacharjee S, Onufriev AV. Theoretical studies of time-resolved spectroscopy of protein folding. Faraday Discussions. 122: 253-67; discussion 2. PMID 12555862 DOI: 10.1039/B200714B  0.414
2003 Blackburne BP, Hirst JD. Three-dimensional functional model proteins: Structure function and evolution Journal of Chemical Physics. 119: 3453-3460. DOI: 10.1063/1.1590310  0.337
2003 Hirst JD, Colella K, Gilbert ATB. Electronic circular dichroism of proteins from first-principles calculations Journal of Physical Chemistry B. 107: 11813-11819. DOI: 10.1021/Jp035775J  0.392
2003 Bhattacharjee S, Tóth G, Lovas S, Hirst JD. Influence of tyrosine on the electronic circular dichroism of helical peptides Journal of Physical Chemistry B. 107: 8682-8688. DOI: 10.1021/Jp034517J  0.348
2003 Watson TM, Hirst JD. Influence of electrostatic environment on the vibrational frequencies of proteins Journal of Physical Chemistry A. 107: 6843-6849. DOI: 10.1021/Jp0344500  0.401
2002 Andrew CD, Bhattacharjee S, Kokkoni N, Hirst JD, Jones GR, Doig AJ. Stabilizing interactions between aromatic and basic side chains in alpha-helical peptides and proteins. Tyrosine effects on helix circular dichroism. Journal of the American Chemical Society. 124: 12706-14. PMID 12392418 DOI: 10.1021/Ja027629H  0.355
2002 Hirst JD, McNeany TJ, Howe T, Whitehead L. Application of non-parametric regression to quantitative structure-activity relationships. Bioorganic & Medicinal Chemistry. 10: 1037-41. PMID 11836112 DOI: 10.1016/S0968-0896(01)00359-5  0.313
2002 Watson TM, Hirst JD. Density functional theory vibrational frequencies of amides and amide dimers Journal of Physical Chemistry A. 106: 7858-7867. DOI: 10.1021/Jp025551L  0.341
2001 Blackburne BP, Hirst JD. Evolution of functional model proteins Journal of Chemical Physics. 115: 1935-1942. DOI: 10.1063/1.1383051  0.356
2000 Besley NA, Brienne MJ, Hirst JD. Electronic structure of a rigid cyclic diamide Journal of Physical Chemistry B. 104: 12371-12377. DOI: 10.1021/Jp0024524  0.375
2000 Besley NA, Hirst JD. Hydrogen bonding in protein circular dichroism calculations Journal of Molecular Structure: Theochem. 506: 161-167. DOI: 10.1016/S0166-1280(00)00409-7  0.35
1999 Hirst JD. The evolutionary landscape of functional model proteins. Protein Engineering. 12: 721-6. PMID 10506281 DOI: 10.1093/Protein/12.9.721  0.338
1999 Hirst JD, Besley NA. Response to "Comment on 'Improving protein circular dichroism calculations in the far-ultraviolet through reparameterizing the amide chromophore' " [J. Chem. Phys. 111, 2844 (1999)] Journal of Chemical Physics. 111: 2846-2847. DOI: 10.1063/1.479563  0.315
1999 Besley NA, Hirst JD. Theoretical studies toward quantitative protein circular dichroism calculations Journal of the American Chemical Society. 121: 9636-9644. DOI: 10.1021/Ja990627L  0.379
1999 Besley NA, Hirst JD. Ab initio study of the electronic spectrum of formamide with explicit solvent Journal of the American Chemical Society. 121: 8559-8566. DOI: 10.1021/Ja990064D  0.343
1998 Vieth M, Hirst JD, Brooks CL. Do active site conformations of small ligands correspond to low free-energy solution structures? Journal of Computer-Aided Molecular Design. 12: 563-72. PMID 9879504 DOI: 10.1023/A:1008055202136  0.321
1998 Hirst JD. Improving protein circular dichroism calculations in the far-ultraviolet through reparametrizing the amide chromophore Journal of Chemical Physics. 109: 782-788. DOI: 10.1063/1.476617  0.383
1998 Besley NA, Hirst JD. Ab initio study of the effect of solvation on the electronic spectra of formamide and N-methylacetamide Journal of Physical Chemistry A. 102: 10791-10797. DOI: 10.1021/Jp982645F  0.317
1998 Hirst JD, Persson BJ. Ab initio calculations of the vibrational and electronic spectra of diketopiperazine Journal of Physical Chemistry A. 102: 7519-7524. DOI: 10.1021/Jp982423H  0.396
1998 Vieth M, Hirst JD, Kolinski A, Brooks CL. Assessing energy functions for flexible docking Journal of Computational Chemistry. 19: 1612-1622. DOI: 10.1002/(Sici)1096-987X(19981115)19:14<1612::Aid-Jcc7>3.0.Co;2-M  0.306
1997 Hirst JD, Hirst DM, Brooks CL. Multireference Configuration Interaction Calculations of Electronic States ofN-Methylformamide, Acetamide, andN-Methylacetamide Journal of Physical Chemistry A. 101: 4821-4827. DOI: 10.1021/Jp970675X  0.318
1996 Hirst JD, Vieth M, Skolnick J, Brooks CL. Predicting leucine zipper structures from sequence. Protein Engineering. 9: 657-62. PMID 8875642 DOI: 10.1093/Protein/9.8.657  0.335
1996 Hirst JD. Nonlinear quantitative structure-activity relationship for the inhibition of dihydrofolate reductase by pyrimidines. Journal of Medicinal Chemistry. 39: 3526-32. PMID 8784450 DOI: 10.1021/Jm960197Z  0.316
1996 Hirst JD, Hirst DM, Brooks CL. Ab InitioCalculations of the Excited States of Formamide The Journal of Physical Chemistry. 100: 13487-13491. DOI: 10.1021/Jp960597Y  0.309
1995 Hirst JD, Brooks CL. Molecular dynamics simulations of isolated helices of myoglobin. Biochemistry. 34: 7614-21. PMID 7779807 DOI: 10.1021/Bi00023A007  0.347
1994 Hirst JD, Brooks CL. Helicity, circular dichroism and molecular dynamics of proteins. Journal of Molecular Biology. 243: 173-8. PMID 7932747 DOI: 10.1006/Jmbi.1994.1644  0.371
1994 Hirst JD, King RD, Sternberg MJ. Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines. Journal of Computer-Aided Molecular Design. 8: 421-32. PMID 7815093 DOI: 10.1007/BF00125376  0.472
1994 Hirst JD, King RD, Sternberg MJ. Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines. Journal of Computer-Aided Molecular Design. 8: 405-20. PMID 7815092 DOI: 10.1007/Bf00125375  0.526
1992 Hirst JD, Sternberg MJ. Prediction of structural and functional features of protein and nucleic acid sequences by artificial neural networks. Biochemistry. 31: 7211-8. PMID 1510913 DOI: 10.1021/Bi00147A001  0.535
1991 Hirst JD, Sternberg MJ. Prediction of ATP/GTP-binding motif: a comparison of a perceptron type neural network and a consensus sequence method [corrected]. Protein Engineering. 4: 615-23. PMID 1946319  0.446
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