| Year |
Citation |
Score |
| 2020 |
Grillo IB, Bachega JFR, Timmers LFSM, Caceres RA, de Souza ON, Field MJ, Rocha GB. Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors. Journal of Molecular Modeling. 26: 297. PMID 33030705 DOI: 10.1007/s00894-020-04536-9 |
0.313 |
|
| 2020 |
Pieri C, Bhattacharjee A, Barrozo A, Faure B, Giorgi M, Fize J, Réglier M, Field M, Orio M, Artero V, Hardré R. Hydrogen evolution reaction mediated by an all-sulfur trinuclear nickel complex. Chemical Communications (Cambridge, England). PMID 32812950 DOI: 10.1039/D0Cc04174B |
0.331 |
|
| 2020 |
Woodhouse J, Nass Kovacs G, Coquelle N, Uriarte LM, Adam V, Barends TRM, Byrdin M, de la Mora E, Bruce Doak R, Feliks M, Field M, Fieschi F, Guillon V, Jakobs S, Joti Y, et al. Photoswitching mechanism of a fluorescent protein revealed by time-resolved crystallography and transient absorption spectroscopy. Nature Communications. 11: 741. PMID 32029745 DOI: 10.1038/S41467-020-14537-0 |
0.31 |
|
| 2019 |
Hoias Teixeira M, Curtolo F, Camilo SRG, Field MJ, Zheng P, Li H, Arantes GM. Modelling the hydrolysis of iron-sulfur clusters. Journal of Chemical Information and Modeling. PMID 31790241 DOI: 10.1021/Acs.Jcim.9B00881 |
0.328 |
|
| 2019 |
Queyriaux N, Sun D, Fize J, Pecaut J, Field MJ, Chavarot-Kerlidou M, Artero V. Electrocatalytic Hydrogen Evolution with a Cobalt Complex Bearing Pendant Proton Relays: Acid Strength and Applied Potential Govern Mechanism and Stability. Journal of the American Chemical Society. PMID 31760743 DOI: 10.1021/Jacs.9B10407 |
0.316 |
|
| 2019 |
Bhattacharjee N, Triboulet S, Dubée V, Fonvielle M, Edoo Z, Hugonnet JE, Ethève-Quelquejeu M, Simorre JP, Field MJ, Arthur M, Bougault CM. Negative impact of carbapenem methylation on the reactivity of β-lactams for cysteine acylation revealed by quantum calculations and kinetic analyses. Antimicrobial Agents and Chemotherapy. PMID 30718252 DOI: 10.1128/Aac.02039-18 |
0.324 |
|
| 2018 |
Coquelle N, Sliwa M, Woodhouse J, Schirò G, Adam V, Aquila A, Barends TRM, Boutet S, Byrdin M, Carbajo S, De la Mora E, Doak RB, Feliks M, Fieschi F, Foucar L, ... ... Field M, et al. Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography. Nature Chemistry. 10: 31-37. PMID 29256511 DOI: 10.1038/Nchem.2853 |
0.332 |
|
| 2017 |
Zarkadoulas A, Field MJ, Artero V, Mitsopoulou CA. Proton reduction reaction catalyzed by homoleptic nickel bis-1,2-dithiolate complexes: Experimental and theoretical mechanistic investigations. Chemcatchem. 9: 2308-2317. PMID 28670348 DOI: 10.1002/Cctc.201601399 |
0.314 |
|
| 2017 |
Field MJ. An Algorithm for Adaptive QC/MM Simulations. Journal of Chemical Theory and Computation. 13: 2342-2351. PMID 28383263 DOI: 10.1021/Acs.Jctc.7B00099 |
0.389 |
|
| 2017 |
Shaik MM, Bhattacharjee N, Feliks M, Ng KK, Field MJ. Norovirus RNA-dependent RNA polymerase: A computational study of metal-binding preferences. Proteins. PMID 28383118 DOI: 10.1002/Prot.25304 |
0.319 |
|
| 2017 |
Kang J, Kino H, Field MJ, Tateno M. Electronic Structure Rearrangements in Hybrid Ribozyme/Protein Catalysis Journal of the Physical Society of Japan. 86: 044801. DOI: 10.7566/Jpsj.86.044801 |
0.407 |
|
| 2016 |
Bacchi M, Veinberg E, Field MJ, Niklas J, Matsui T, Tiede DM, Poluektov OG, Ikeda-Saito M, Fontecave M, Artero V. Artificial Hydrogenases Based on Cobaloximes and Heme Oxygenase. Chempluschem. 81: 1083-1089. PMID 31964078 DOI: 10.1002/Cplu.201600218 |
0.364 |
|
| 2016 |
Bhattacharjee N, Feliks M, Shaik MM, Field MJ. Catalytic Mechanism of Peptidoglycan Deacetylase: A Computational Study. The Journal of Physical Chemistry. B. PMID 28026178 DOI: 10.1021/Acs.Jpcb.6B10625 |
0.428 |
|
| 2016 |
Feliks M, Lafaye C, Shu X, Royant A, Field M. Structural Determinants of Improved Fluorescence in a Family of Bacteriophytochrome-Based Infrared Fluorescent Proteins: Insights from Continuum Electrostatic Calculations and Molecular Dynamics Simulations. Biochemistry. PMID 27471775 DOI: 10.1021/Acs.Biochem.6B00295 |
0.376 |
|
| 2016 |
Bhattacharjee N, Field MJ, Simorre JP, Arthur M, Bougault CM. Hybrid Potential Simulation of the Acylation of Enterococcus faecium l,d-Transpeptidase by Carbapenems. The Journal of Physical Chemistry. B. PMID 27196382 DOI: 10.1021/Acs.Jpcb.6B02836 |
0.338 |
|
| 2016 |
Aleksandrov A, Palencia A, Cusack S, Field M. Aminoacetylation Reaction Catalyzed by Leucyl-tRNA Synthetase Operates via a Self-Assisted Mechanism Using a Conserved Residue and the Aminoacyl Substrate. The Journal of Physical Chemistry. B. 120: 4388-98. PMID 27115861 DOI: 10.1021/Acs.Jpcb.6B02387 |
0.411 |
|
| 2015 |
Zarkadoulas A, Field MJ, Papatriantafyllopoulou C, Fize J, Artero V, Mitsopoulou CA. Experimental and Theoretical Insight into Electrocatalytic Hydrogen Evolution with Nickel Bis(aryldithiolene) Complexes as Catalysts. Inorganic Chemistry. PMID 26645557 DOI: 10.1021/Acs.Inorgchem.5B02000 |
0.311 |
|
| 2015 |
Feliks M, Field MJ. Pcetk: A pDynamo-based Toolkit for Protonation State Calculations in Proteins. Journal of Chemical Information and Modeling. 55: 2288-96. PMID 26391627 DOI: 10.1021/Acs.Jcim.5B00262 |
0.341 |
|
| 2015 |
Zhang R, Bhattacharjee A, Field MJ, Salahub DR. Multiple proton relay routes in the reaction mechanism of RNAP II: assessing the effect of structural model. Proteins. 83: 268-81. PMID 25412829 DOI: 10.1002/Prot.24732 |
0.409 |
|
| 2015 |
Sanchez-Martinez M, Field M, Crehuet R. Enzymatic minimum free energy path calculations using swarms of trajectories. The Journal of Physical Chemistry. B. 119: 1103-13. PMID 25286154 DOI: 10.1021/Jp506593T |
0.707 |
|
| 2014 |
Liu M, Wang Y, Chen Y, Field MJ, Gao J. QM/MM through the 1990s: The First Twenty Years of Method Development and Applications. Israel Journal of Chemistry. 54: 1250-1263. PMID 29386687 DOI: 10.1002/Ijch.201400036 |
0.441 |
|
| 2014 |
Crous W, Field MJ, Naidoo KJ. Simple Link Atom Saccharide Hybrid (SLASH) Treatment for Glycosidic Bonds at the QM/MM Boundary. Journal of Chemical Theory and Computation. 10: 1727-38. PMID 26580381 DOI: 10.1021/Ct400903N |
0.331 |
|
| 2014 |
Bhattacharjee A, Chavarot-Kerlidou M, Dempsey JL, Gray HB, Fujita E, Muckerman JT, Fontecave M, Artero V, Arantes GM, Field MJ. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2951-8. PMID 25113847 DOI: 10.1002/Cphc.201402398 |
0.337 |
|
| 2014 |
Bacchi M, Berggren G, Niklas J, Veinberg E, Mara MW, Shelby ML, Poluektov OG, Chen LX, Tiede DM, Cavazza C, Field MJ, Fontecave M, Artero V. Cobaloxime-based artificial hydrogenases. Inorganic Chemistry. 53: 8071-82. PMID 25029381 DOI: 10.1021/Ic501014C |
0.367 |
|
| 2014 |
Bhattacharjee A, Weiss AK, Artero V, Field MJ, Hofer TS. Electronic structure and hydration of tetramine cobalt hydride complexes. The Journal of Physical Chemistry. B. 118: 5551-61. PMID 24823262 DOI: 10.1021/Jp502651S |
0.379 |
|
| 2014 |
Jackson CJ, Coppin CW, Carr PD, Aleksandrov A, Wilding M, Sugrue E, Ubels J, Paks M, Newman J, Peat TS, Russell RJ, Field M, Weik M, Oakeshott JG, Scott C. 300-Fold increase in production of the Zn2+-dependent dechlorinase TrzN in soluble form via apoenzyme stabilization. Applied and Environmental Microbiology. 80: 4003-11. PMID 24771025 DOI: 10.1128/Aem.00916-14 |
0.345 |
|
| 2014 |
Aleksandrov A, Zvereva E, Field MJ. The Mechanism of Citryl-Coenzyme A Formation Catalyzed by Citrate Synthase Journal of Physical Chemistry B. 118: 4505-4513. PMID 24720842 DOI: 10.1021/Jp412346G |
0.455 |
|
| 2014 |
Wymore T, Field MJ, Langan P, Smith JC, Parks JM. Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers. The Journal of Physical Chemistry. B. 118: 4479-89. PMID 24720808 DOI: 10.1021/Jp410422C |
0.516 |
|
| 2014 |
Shaik MM, Bhattacharjee N, Bhattacharjee A, Field MJ, Zanotti G. Characterization of the divalent metal binding site of bacterial polysaccharide deacetylase using crystallography and quantum chemical calculations. Proteins. 82: 1311-8. PMID 24346839 DOI: 10.1002/Prot.24497 |
0.326 |
|
| 2013 |
Hamdane D, Bruch E, Un S, Field M, Fontecave M. Activation of a unique flavin-dependent tRNA-methylating agent. Biochemistry. 52: 8949-56. PMID 24228791 DOI: 10.1021/Bi4013879 |
0.3 |
|
| 2013 |
Sanchez-Martinez M, Marcos E, Tauler R, Field M, Crehuet R. Conformational compression and barrier height heterogeneity in the N-acetylglutamate kinase. The Journal of Physical Chemistry. B. 117: 14261-72. PMID 24147751 DOI: 10.1021/Jp407016V |
0.775 |
|
| 2013 |
Bachega JF, Timmers LF, Assirati L, Bachega LR, Field MJ, Wymore T. GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations. Journal of Computational Chemistry. 34: 2190-6. PMID 24137667 DOI: 10.1002/Jcc.23346 |
0.372 |
|
| 2013 |
Bhattacharjee A, Andreiadis ES, Chavarot-Kerlidou M, Fontecave M, Field MJ, Artero V. A computational study of the mechanism of hydrogen evolution by cobalt(diimine-dioxime) catalysts. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15166-74. PMID 24105795 DOI: 10.1002/Chem.201301860 |
0.331 |
|
| 2013 |
Baggioli A, Crescenzi O, Field MJ, Castiglione F, Raos G. Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 1130-40. PMID 23223608 DOI: 10.1039/C2Cp43021E |
0.37 |
|
| 2012 |
Bhattacharjee A, Chavarot-Kerlidou M, Andreiadis ES, Fontecave M, Field MJ, Artero V. Combined experimental-theoretical characterization of the hydrido-cobaloxime [HCo(dmgH)2(PnBu3)]. Inorganic Chemistry. 51: 7087-93. PMID 22712692 DOI: 10.1021/Ic2024204 |
0.307 |
|
| 2012 |
Nasiri R, Field MJ, Zahedi M, Moosavi-Movahedi AA. Comparative DFT study to determine if α-oxoaldehydes are precursors for pentosidine formation. The Journal of Physical Chemistry. A. 116: 2986-96. PMID 22335775 DOI: 10.1021/Jp2104165 |
0.323 |
|
| 2012 |
Colletier JP, Aleksandrov A, Coquelle N, Mraihi S, Mendoza-Barberá E, Field M, Madern D. Sampling the conformational energy landscape of a hyperthermophilic protein by engineering key substitutions. Molecular Biology and Evolution. 29: 1683-94. PMID 22319152 DOI: 10.1093/Molbev/Mss015 |
0.355 |
|
| 2011 |
Roy A, Field MJ, Adam V, Bourgeois D. The nature of transient dark states in a photoactivatable fluorescent protein Journal of the American Chemical Society. 133: 18586-18589. PMID 22039963 DOI: 10.1021/Ja2085355 |
0.312 |
|
| 2011 |
Nasiri R, Field MJ, Zahedi M, Moosavi-Movahedi AA. Cross-linking mechanisms of arginine and lysine with α,β-dicarbonyl compounds in aqueous solution. The Journal of Physical Chemistry. A. 115: 13542-55. PMID 21970517 DOI: 10.1021/Jp205558D |
0.335 |
|
| 2011 |
Aleksandrov A, Field M. Efficient solvent boundary potential for hybrid potential simulations. Physical Chemistry Chemical Physics : Pccp. 13: 10503-9. PMID 21387031 DOI: 10.1039/c0cp02828b |
0.319 |
|
| 2010 |
Marcos E, Field MJ, Crehuet R. Pentacoordinated phosphorus revisited by high-level QM/MM calculations. Proteins. 78: 2405-11. PMID 20602355 DOI: 10.1002/Prot.22758 |
0.777 |
|
| 2010 |
Vaccaro L, Artero V, Canaguier S, Fontecave M, Field MJ. Mechanism of hydrogen evolution catalyzed by NiFe hydrogenases: insights from a Ni-Ru model compound. Dalton Transactions (Cambridge, England : 2003). 39: 3043-9. PMID 20221538 DOI: 10.1039/B912690B |
0.325 |
|
| 2010 |
Hagiwara Y, Field MJ, Nureki O, Tateno M. Editing mechanism of aminoacyl-tRNA synthetases operates by a hybrid ribozyme/protein catalyst. Journal of the American Chemical Society. 132: 2751-8. PMID 20136139 DOI: 10.1021/Ja9095208 |
0.411 |
|
| 2009 |
Lelimousin M, Adam V, Nienhaus GU, Bourgeois D, Field MJ. Photoconversion of the fluorescent protein EosFP: A hybrid potential simulation study reveals intersystem crossings Journal of the American Chemical Society. 131: 16814-16823. PMID 19886627 DOI: 10.1021/Ja905380Y |
0.366 |
|
| 2009 |
Lelimousin M, Noirclerc-Savoye M, Lazareno-Saez C, Paetzold B, Le Vot S, Chazal R, Macheboeuf P, Field MJ, Bourgeois D, Royant A. Intrinsic dynamics in ECFP and Cerulean control fluorescence quantum yield. Biochemistry. 48: 10038-46. PMID 19754158 DOI: 10.1021/Bi901093W |
0.358 |
|
| 2009 |
Canaguier S, Vaccaro L, Artero V, Ostermann R, Pécaut J, Field MJ, Fontecave M. Cyclopentadienyl ruthenium-nickel catalysts for biomimetic hydrogen evolution: electrocatalytic properties and mechanistic DFT studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 9350-64. PMID 19670195 DOI: 10.1002/Chem.200900854 |
0.331 |
|
| 2009 |
Roy S, Goedecker S, Field MJ, Penev E. A minima hopping study of all-atom protein folding and structure prediction. The Journal of Physical Chemistry. B. 113: 7315-21. PMID 19391598 DOI: 10.1021/Jp8106793 |
0.402 |
|
| 2008 |
Field MJ. The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials. Journal of Chemical Theory and Computation. 4: 1151-61. PMID 26636368 DOI: 10.1021/Ct800092P |
0.35 |
|
| 2007 |
Lepsík M, Field MJ. Binding of calcium and other metal ions to the EF-hand loops of calmodulin studied by quantum chemical calculations and molecular dynamics simulations. The Journal of Physical Chemistry. B. 111: 10012-22. PMID 17661504 DOI: 10.1021/Jp0716583 |
0.322 |
|
| 2007 |
Crehuet R, Field MJ. A transition path sampling study of the reaction catalyzed by the enzyme chorismate mutase. The Journal of Physical Chemistry. B. 111: 5708-18. PMID 17474768 DOI: 10.1021/Jp067629U |
0.687 |
|
| 2007 |
Puig E, Garcia-Viloca M, Gonzalez-Lafont A, Lluch JM, Field MJ. New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations. The Journal of Physical Chemistry. B. 111: 2385-97. PMID 17286428 DOI: 10.1021/Jp066350A |
0.408 |
|
| 2006 |
Thomas A, Field MJ. A comparative QM/MM simulation study of the reaction mechanisms of human and Plasmodium falciparum HG(X)PRTases. Journal of the American Chemical Society. 128: 10096-102. PMID 16881638 DOI: 10.1021/Ja060823+ |
0.417 |
|
| 2006 |
Suárez D, Díaz N, Fontecilla-Camps J, Field MJ. A computational study of the deacylation mechanism of human butyrylcholinesterase. Biochemistry. 45: 7529-43. PMID 16768449 DOI: 10.1021/Bi052176P |
0.453 |
|
| 2005 |
Crehuet R, Thomas A, Field MJ. An implementation of the nudged elastic band algorithm and application to the reaction mechanism of HGXPRTase from Plasmodium falciparum. Journal of Molecular Graphics & Modelling. 24: 102-10. PMID 15951211 DOI: 10.1016/J.Jmgm.2005.05.003 |
0.667 |
|
| 2005 |
Amara P, Volbeda A, Fontecilla-Camps JC, Field MJ. A quantum chemical study of the reaction mechanism of acetyl-coenzyme a synthase. Journal of the American Chemical Society. 127: 2776-84. PMID 15725036 DOI: 10.1021/Ja0439221 |
0.318 |
|
| 2005 |
Suárez D, Field MJ. Molecular dynamics simulations of human butyrylcholinesterase. Proteins. 59: 104-17. PMID 15696543 DOI: 10.1002/Prot.20398 |
0.429 |
|
| 2005 |
Rinaldo D, Vita C, Field MJ. Engineering strontium binding affinity in an EF-hand motif: a quantum chemical and molecular dynamics study. Journal of Biomolecular Structure & Dynamics. 22: 281-97. PMID 15473703 DOI: 10.1080/07391102.2004.10507001 |
0.393 |
|
| 2004 |
Crehuet R, Field MJ, Pellegrini E. Transition events in one dimension. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 69: 012101. PMID 14995655 DOI: 10.1103/Physreve.69.012101 |
0.646 |
|
| 2004 |
Díaz N, Field MJ. Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulations. Journal of the American Chemical Society. 126: 529-42. PMID 14719950 DOI: 10.1021/Ja037277U |
0.429 |
|
| 2003 |
Pellegrini E, Field MJ. Development and testing of a de novo drug-design algorithm. Journal of Computer-Aided Molecular Design. 17: 621-41. PMID 15068363 DOI: 10.1023/B:Jcam.0000017362.66268.D5 |
0.306 |
|
| 2003 |
Oliva M, Dideberg O, Field MJ. Understanding the acylation mechanisms of active-site serine penicillin-recognizing proteins: a molecular dynamics simulation study. Proteins. 53: 88-100. PMID 12945052 DOI: 10.1002/Prot.10450 |
0.346 |
|
| 2003 |
Crehuet R, Field MJ. Comment on "Action-derived molecular dynamics in the study of rare events". Physical Review Letters. 90: 089801; author reply. PMID 12633474 DOI: 10.1103/Physrevlett.90.089801 |
0.632 |
|
| 2003 |
Wymore T, Deerfield DW, Field MJ, Hempel J, Nicholas HB. Initial catalytic events in class 3 aldehyde dehydrogenase: MM and QM/MM simulations. Chemico-Biological Interactions. 143: 75-84. PMID 12604191 DOI: 10.1016/S0009-2797(02)00175-8 |
0.429 |
|
| 2003 |
Crehuet R, Field MJ. A temperature-dependent nudged-elastic-band algorithm The Journal of Chemical Physics. 118: 9563-9571. DOI: 10.1063/1.1571817 |
0.633 |
|
| 2003 |
Amara P, Field MJ. Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 109: 43-52. DOI: 10.1007/S00214-002-0413-3 |
0.337 |
|
| 2002 |
Bret C, Roth M, Nørager S, Hatchikian EC, Field MJ. Molecular dynamics study of Desulfovibrio africanus cytochrome c3 in oxidized and reduced forms. Biophysical Journal. 83: 3049-65. PMID 12496077 DOI: 10.1016/S0006-3495(02)75310-1 |
0.418 |
|
| 2002 |
Thomas A, Field MJ. Reaction mechanism of the HGXPRTase from Plasmodium falciparum: a hybrid potential quantum mechanical/molecular mechanical study. Journal of the American Chemical Society. 124: 12432-8. PMID 12381183 DOI: 10.1021/Ja0206846 |
0.426 |
|
| 2002 |
Field MJ. Simulating enzyme reactions: challenges and perspectives. Journal of Computational Chemistry. 23: 48-58. PMID 11913389 DOI: 10.1002/Jcc.1156 |
0.349 |
|
| 2002 |
Pellegrini E, Field MJ. A Generalized-Born Solvation Model for Macromolecular Hybrid-Potential Calculations The Journal of Physical Chemistry A. 106: 1316-1326. DOI: 10.1021/Jp0135050 |
0.375 |
|
| 2001 |
Roche O, Field MJ. Theoretical study of the conformation of the lipoamide arm in a mutant H protein. Proteins. 45: 237-40. PMID 11599027 DOI: 10.1002/Prot.1144 |
0.346 |
|
| 2001 |
Amara P, Andreoletti P, Jouve HM, Field MJ. Ligand diffusion in the catalase from Proteus mirabilis: a molecular dynamics study. Protein Science : a Publication of the Protein Society. 10: 1927-35. PMID 11567083 DOI: 10.1110/Ps.14201 |
0.318 |
|
| 2001 |
Martà S, Andrés J, Moliner V, Silla E, Tuñón I, Bertrán J, Field MJ. A hybrid potential reaction path and free energy study of the chorismate mutase reaction. Journal of the American Chemical Society. 123: 1709-12. PMID 11456771 DOI: 10.1021/Ja003522N |
0.422 |
|
| 2000 |
Hemmingsen L, Amara P, Ansoborlo E, Field MJ. Importance of Charge Transfer and Polarization Effects for the Modeling of Uranyl−Cation Complexes The Journal of Physical Chemistry A. 104: 4095-4101. DOI: 10.1021/Jp994395O |
0.332 |
|
| 2000 |
Proust-De Martin F, Dumas R, Field MJ. A Hybrid-Potential Free-Energy Study of the Isomerization Step of the Acetohydroxy Acid Isomeroreductase Reaction Journal of the American Chemical Society. 122: 7688-7697. DOI: 10.1021/Ja000414S |
0.307 |
|
| 2000 |
Amara P, Field MJ, Alhambra C, Gao J. The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104: 336-343. DOI: 10.1007/S002140000153 |
0.58 |
|
| 2000 |
Field MJ, Albe M, Bret C, Martin FP, Thomas A. The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials Journal of Computational Chemistry. 21: 1088-1100. DOI: 10.1002/1096-987X(200009)21:12<1088::Aid-Jcc5>3.0.Co;2-8 |
0.351 |
|
| 1999 |
Roche O, Hinsen K, Field MJ. Theoretical study of the conformation of the H-protein lipoamide arm as a function of its terminal group. Proteins. 36: 228-37. PMID 10398369 DOI: 10.1002/(Sici)1097-0134(19990801)36:2<228::Aid-Prot8>3.0.Co;2-Q |
0.412 |
|
| 1999 |
Thomas A, Hinsen K, Field MJ, Perahia D. Tertiary and quaternary conformational changes in aspartate transcarbamylase: a normal mode study. Proteins. 34: 96-112. PMID 10336386 DOI: 10.1002/(Sici)1097-0134(19990101)34:1<96::Aid-Prot8>3.0.Co;2-0 |
0.593 |
|
| 1999 |
Roche O, Field MJ. Simulations of the T <--> R conformational transition in aspartate transcarbamylase. Protein Engineering. 12: 285-95. PMID 10325398 DOI: 10.1093/Protein/12.4.285 |
0.407 |
|
| 1999 |
Hinsen K, Thomas A, Field MJ. Analysis of domain motions in large proteins. Proteins. 34: 369-82. PMID 10024023 DOI: 10.1002/(Sici)1097-0134(19990215)34:3<369::Aid-Prot9>3.0.Co;2-F |
0.307 |
|
| 1999 |
Thomas A, Jourand D, Bret C, Amara P, Field MJ. Is There a Covalent Intermediate in the Viral Neuraminidase Reaction? A Hybrid Potential Free-Energy Study Journal of the American Chemical Society. 121: 9693-9702. DOI: 10.1021/Ja991603H |
0.358 |
|
| 1999 |
Amara P, Volbeda A, Fontecilla-Camps JC, Field MJ. A Hybrid Density Functional Theory/Molecular Mechanics Study of Nickel−Iron Hydrogenase: Investigation of the Active Site Redox States Journal of the American Chemical Society. 121: 4468-4477. DOI: 10.1021/Ja983971B |
0.381 |
|
| 1998 |
MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FT, Mattos C, et al. All-atom empirical potential for molecular modeling and dynamics studies of proteins. The Journal of Physical Chemistry. B. 102: 3586-616. PMID 24889800 DOI: 10.1021/Jp973084F |
0.632 |
|
| 1998 |
Gao J, Amara P, Alhambra C, Field MJ. A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations The Journal of Physical Chemistry A. 102: 4714-4721. DOI: 10.1021/Jp9809890 |
0.548 |
|
| 1997 |
Montet Y, Amara P, Volbeda A, Vernede X, Hatchikian EC, Field MJ, Frey M, Fontecilla-Camps JC. Gas access to the active site of Ni-Fe hydrogenases probed by X-ray crystallography and molecular dynamics. Nature Structural Biology. 4: 523-6. PMID 9228943 DOI: 10.1038/Nsb0797-523 |
0.32 |
|
| 1996 |
Thomas A, Field MJ, Perahia D. Analysis of the low-frequency normal modes of the R state of aspartate transcarbamylase and a comparison with the T state modes. Journal of Molecular Biology. 261: 490-506. PMID 8780788 DOI: 10.1006/Jmbi.1996.0478 |
0.556 |
|
| 1996 |
Thomas A, Field MJ, Mouawad L, Perahia D. Analysis of the low frequency normal modes of the T-state of aspartate transcarbamylase. Journal of Molecular Biology. 257: 1070-87. PMID 8632469 DOI: 10.1006/Jmbi.1996.0224 |
0.584 |
|
| 1996 |
Field M, Gao J. Report for the joint CECAM-NSF planning meeting on hybrid quantum and classical mechanical methods for the simulation of biopolymers in solution (May 9-11, 1995) International Journal of Quantum Chemistry. 60: 1093-1096. DOI: 10.1002/Qua.560600602 |
0.446 |
|
| 1995 |
Field MJ. Global optimization usingab initioquantum mechanical potentials and simulated annealing of the classical Liouville equation The Journal of Chemical Physics. 103: 3621-3628. DOI: 10.1063/1.470064 |
0.358 |
|
| 1995 |
Micu AM, Durand D, Quilichini M, Field MJ, Smith JC. Collective Vibrations in Crystalline L-Alanine. [Erratum to document cited in CA122:291480] The Journal of Physical Chemistry. 99: 13052-13052. DOI: 10.1021/J100034A056 |
0.31 |
|
| 1995 |
Micu AM, Durand D, Quilichini M, Field MJ, Smith JC. Collective Vibrations in Crystalline L-Alanine The Journal of Physical Chemistry. 99: 5645-5657. DOI: 10.1021/J100015A057 |
0.324 |
|
| 1993 |
Durand D, Field MJ, Quilichini M, Smith JC. Lattice vibrations in crystalline L-alanine. Biopolymers. 33: 725-33. PMID 8343574 DOI: 10.1002/Bip.360330502 |
0.409 |
|
| 1992 |
Karplus M, Evanseck JD, Joseph D, Bash PA, Field MJ. Simulation analysis of triose phosphate isomerase: Conformational transition and catalysis Faraday Discussions. 93: 239-248. PMID 1290934 DOI: 10.1039/Fd9929300239 |
0.726 |
|
| 1992 |
Field MJ. Time‐dependent Hartree–Fock simulations of the dynamics of polyatomic molecules The Journal of Chemical Physics. 96: 4583-4590. DOI: 10.1063/1.462794 |
0.315 |
|
| 1991 |
Bash PA, Field MJ, Davenport RC, Petsko GA, Ringe D, Karplus M. Computer simulation and analysis of the reaction pathway of triosephosphate isomerase. Biochemistry. 30: 5826-32. PMID 2043624 DOI: 10.1021/Bi00238A003 |
0.463 |
|
| 1991 |
Garen J, Field M, Kneller G, Karplus M, Smith J. Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations Journal De Chimie Physique. 88: 2587-2596. DOI: 10.1051/Jcp/1991882587 |
0.552 |
|
| 1990 |
Field MJ, Bash PA, Karplus M. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations Journal of Computational Chemistry. 11: 700-733. DOI: 10.1002/Jcc.540110605 |
0.455 |
|
| 1987 |
Bash PA, Field MJ, Karplus M. Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential Journal of the American Chemical Society. 109: 8092-8094. DOI: 10.1021/Ja00260A028 |
0.496 |
|
| Show low-probability matches. |