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Nohad Gresh, Ph.D. - Publications

Affiliations: 
2014- Chemistry Université Pierre et Marie Curie/CNRS 
 2018- Chemistry Sorbonne Université, Paris, France 
Area:
Theoretical Chemistry

182 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 El Ahdab D, Lagardère L, Inizan TJ, Célerse F, Liu C, Adjoua O, Jolly LH, Gresh N, Hobaika Z, Ren P, Maroun RG, Piquemal JP. Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The Journal of Physical Chemistry Letters. 6218-6226. PMID 34196568 DOI: 10.1021/acs.jpclett.1c01460  1
2021 Gresh N, Perahia D. Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules-Preliminary validations of a polarizable potential by ab initio quantum chemistry. Journal of Computational Chemistry. PMID 34101861 DOI: 10.1002/jcc.26555  1
2021 Naseem-Khan S, Gresh N, Misquitta AJ, Piquemal JP. Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields. Journal of Chemical Theory and Computation. PMID 33877844 DOI: 10.1021/acs.jctc.0c01337  1
2020 Kwapien K, Gavara L, Docquier JD, Berthomieu D, Hernandez JF, Gresh N. Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC. Journal of Computational Chemistry. PMID 33169865 DOI: 10.1002/jcc.26437  1
2020 Gavara L, Sevaille L, De Luca F, Mercuri P, Bebrone C, Feller G, Legru A, Cerboni G, Tanfoni S, Baud D, Cutolo G, Bestgen B, Chelini G, Verdirosa F, Sannio F, ... ... Gresh N, et al. 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors. European Journal of Medicinal Chemistry. 208: 112720. PMID 32937203 DOI: 10.1016/j.ejmech.2020.112720  1
2020 Gavara L, Verdirosa F, Legru A, Mercuri PS, Nauton L, Sevaille L, Feller G, Berthomieu D, Sannio F, Marcoccia F, Tanfoni S, De Luca F, Gresh N, Galleni M, Docquier JD, et al. 4-(-Alkyl- and -Acyl-amino)-1,2,4-triazole-3-thione Analogs as Metallo-β-Lactamase Inhibitors: Impact of 4-Linker on Potency and Spectrum of Inhibition. Biomolecules. 10. PMID 32717907 DOI: 10.3390/biom10081094  1
2020 El Darazi P, El Khoury L, El Hage K, Maroun RG, Hobaika Z, Piquemal JP, Gresh N. Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G/C Base-Pair. Frontiers in Chemistry. 8: 440. PMID 32637391 DOI: 10.3389/Fchem.2020.00440  1
2020 El Khoury L, Célerse F, Lagardère L, Jolly LH, Derat E, Hobaika Z, Maroun RG, Ren P, Bouaziz S, Gresh N, Piquemal JP. Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation. PMID 32178519 DOI: 10.1021/Acs.Jctc.9B01204  1
2020 Devillers M, Piquemal JP, Salmon L, Gresh N. Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. Journal of Computational Chemistry. PMID 31909840 DOI: 10.1002/Jcc.26134  1
2020 Ongaro A, Ribaudo G, Braud E, Ethève-Quelquejeu M, De Franco M, Garbay C, Demange L, Gresh N, Zagotto G. Design and synthesis of a peptide derivative of ametantrone targeting the major groove of the d(GGCGCC)2 palindromic sequence New Journal of Chemistry. 44: 3624-3631. DOI: 10.1039/c9nj03817e  0.01
2019 El Khoury L, El Hage K, Piquemal J, Fermandjian S, Maroun RG, Gresh N, Hobaika Z. Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities Peerj Physical Chemistry. 1: e6. DOI: 10.7717/Peerj-Pchem.6  0.01
2018 Lagardère L, Jolly LH, Lipparini F, Aviat F, Stamm B, Jing ZF, Harger M, Torabifard H, Cisneros GA, Schnieders MJ, Gresh N, Maday Y, Ren PY, Ponder JW, Piquemal JP. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Chemical Science. 9: 956-972. PMID 29732110 DOI: 10.1039/C7Sc04531J  1
2017 El Hage K, Piquemal JP, Oumata N, Meijer L, Galons H, Gresh N. A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back to Conjugation-Induced Stiffenings/Loosenings of Rotational Barriers? Acs Omega. 2: 3467-3474. PMID 30023695 DOI: 10.1021/acsomega.7b00471  1
2017 Kwapien K, Damergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N. Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry. The Journal of Physical Chemistry. B. PMID 28574718 DOI: 10.1021/Acs.Jpcb.7B01053  1
2017 El Khoury L, Naseem-Khan S, Kwapien K, Hobaika Z, Maroun RG, Piquemal JP, Gresh N. Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. Journal of Computational Chemistry. PMID 28558168 DOI: 10.1002/Jcc.24830  1
2017 El Khoury L, Piquemal JP, Fermandjian S, Maroun RG, Gresh N, Hobaika Z. The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir. Biochemical and Biophysical Research Communications. PMID 28478035 DOI: 10.1016/J.Bbrc.2017.05.001  1
2017 Gresh N, Naseem-Khan S, Lagardère L, Piquemal JP, Sponer JE, Sponer J. Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li, Na, K, and Rb Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential. The Journal of Physical Chemistry. B. 121: 3997-4014. PMID 28363025 DOI: 10.1021/Acs.Jpcb.7B01836  1
2016 Gresh N, Perahia D, de Courcy B, Foret J, Roux C, El-Khoury L, Piquemal JP, Salmon L. Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown. Journal of Computational Chemistry. PMID 27699809 DOI: 10.1002/Jcc.24503  1
2016 Narth C, Lagardère L, Polack É, Gresh N, Wang Q, Bell DR, Rackers JA, Ponder JW, Ren PY, Piquemal JP. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. Journal of Computational Chemistry. 37: 494-506. PMID 26814845 DOI: 10.1002/Jcc.24257  1
2016 Khoury LE, Hobaika Z, Hage KE, Fermandjian S, Piquemal J, Gresh N, Maroun RG. Study of the inhibition mechanism of HIV-1 integrase by diketoacids molecules Journal of Virus Eradication. 2: 14. DOI: 10.1016/S2055-6640(20)31119-5  1
2015 Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. Journal of Chemical Theory and Computation. 11: 2609-2618. PMID 26413036 DOI: 10.1021/Acs.Jctc.5B00267  1
2015 Gresh N, Sponer JE, Devereux M, de Courcy B, Piquemal JP, Sponer J, Gkionis K. Stacked and H-bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics. The Journal of Physical Chemistry. B. PMID 26119247 DOI: 10.1021/Acs.Jpcb.5B01695  1
2015 Dudev T, Devereux M, Meuwly M, Lim C, Piquemal JP, Gresh N. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations. Journal of Computational Chemistry. 36: 285-302. PMID 25545371 DOI: 10.1002/Jcc.23801  1
2015 El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition? Journal of Computational Chemistry. 36: 210-21. PMID 25408206 DOI: 10.1002/Jcc.23786  1
2015 Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field Journal of Chemical Theory and Computation. 11: 2609-2618. DOI: 10.1021/acs.jctc.5b00267  1
2015 El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe Chemical Physics Letters. 637: 51-57. DOI: 10.1016/J.Cplett.2015.07.047  1
2015 Gresh N, Chaudret R, David P, Hage KE, Narth C, Goldwaser E, Lagardère L, De Courcy B, Lipparini F, Piquemal JP. Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics Quantum Modeling of Complex Molecular Systems. 1-49. DOI: 10.1007/978-3-319-21626-3_1  1
2014 Goldwaser E, de Courcy B, Demange L, Garbay C, Raynaud F, Hadj-Slimane R, Piquemal JP, Gresh N. Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability. Journal of Molecular Modeling. 20: 2472. PMID 25367040 DOI: 10.1007/S00894-014-2472-5  1
2014 El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. Substituent-modulated affinities of halobenzene derivatives to the HIV-1 integrase recognition site. Analyses of the interaction energies by parallel quantum chemical and polarizable molecular mechanics. The Journal of Physical Chemistry. A. 118: 9772-82. PMID 25230384 DOI: 10.1021/Jp5079899  1
2014 Gresh N, El Hage K, Perahia D, Piquemal JP, Berthomieu C, Berthomieu D. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters. Journal of Computational Chemistry. 35: 2096-106. PMID 25212748 DOI: 10.1002/Jcc.23724  1
2014 Liu WQ, Megale V, Borriello L, Leforban B, Montès M, Goldwaser E, Gresh N, Piquemal JP, Hadj-Slimane R, Hermine O, Garbay C, Raynaud F, Lepelletier Y, Demange L. Synthesis and structure-activity relationship of non-peptidic antagonists of neuropilin-1 receptor. Bioorganic & Medicinal Chemistry Letters. 24: 4254-9. PMID 25091928 DOI: 10.1016/J.Bmcl.2014.07.028  1
2014 Devereux M, Gresh N, Piquemal JP, Meuwly M. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. Journal of Computational Chemistry. 35: 1577-91. PMID 24965869 DOI: 10.1002/Jcc.23661  1
2014 Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations. The Journal of Physical Chemistry. A. 118: 7598-612. PMID 24878003 DOI: 10.1021/Jp5051657  1
2013 El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? Journal of Computational Chemistry. 34: 1125-35. PMID 23386428 DOI: 10.1002/Jcc.23242  1
2013 Demange L, Abdellah FN, Lozach O, Ferandin Y, Gresh N, Meijer L, Galons H. Potent inhibitors of CDK5 derived from roscovitine: synthesis, biological evaluation and molecular modelling. Bioorganic & Medicinal Chemistry Letters. 23: 125-31. PMID 23218601 DOI: 10.1016/j.bmcl.2012.10.141  1
2013 Chaudret R, Gresh N, Cisneros GA, Scemama A, Piquemal JP. Further refinements of next-generation force fields-Nonempirical localization of off-centered points in molecules Canadian Journal of Chemistry. 91: 804-810. DOI: 10.1139/Cjc-2012-0547  1
2012 N'gompaza-Diarra J, Bettayeb K, Gresh N, Meijer L, Oumata N. Synthesis and biological evaluation of selective and potent cyclin-dependent kinase inhibitors. European Journal of Medicinal Chemistry. 56: 210-6. PMID 22982525 DOI: 10.1016/J.Ejmech.2012.08.033  1
2012 Marjolin A, Gourlaouen C, Clavaguéra C, Ren PY, Wu JC, Gresh N, Dognon JP, Piquemal JP. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: From gas-phase energetics to hydration free energies Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1198-7  1
2011 Devereux M, van Severen MC, Parisel O, Piquemal JP, Gresh N. Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field. Journal of Chemical Theory and Computation. 7: 138-147. PMID 26606227 DOI: 10.1021/Ct1004005  1
2011 Chaudret R, Gresh N, Parisel O, Piquemal JP. Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes. Journal of Computational Chemistry. 32: 2949-57. PMID 21793002 DOI: 10.1002/Jcc.21865  1
2011 Gresh N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L. Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates. The Journal of Physical Chemistry. B. 115: 8304-16. PMID 21650197 DOI: 10.1021/Jp2024654  1
2011 Roux C, Bhatt F, Foret J, de Courcy B, Gresh N, Piquemal JP, Jeffery CJ, Salmon L. The reaction mechanism of type I phosphomannose isomerases: new information from inhibition and polarizable molecular mechanics studies. Proteins. 79: 203-20. PMID 21058398 DOI: 10.1002/Prot.22873  1
2011 Devereux M, Van Severen MC, Parisel O, Piquemal JP, Gresh N. Role of cation polarization in holo- and hemi- directed [Pb(H 2O)n]2+ complexes and development of a Pb 2+ polarizable force field Journal of Chemical Theory and Computation. 7: 138-147. DOI: 10.1021/ct1004005  1
2011 De Courcy B, Dognon JP, Clavaguéra C, Gresh N, Piquemal JP. Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects International Journal of Quantum Chemistry. 111: 1213-1221. DOI: 10.1002/Qua.22760  1
2010 Ombetta JE, Thelier N, Dong CZ, Plocki S, Tsagris L, Rannou F, Massicot F, Djimdé A, El-Hayek E, Shi Y, Heymans F, Gresh N, Chauvet C. Design of group IIA secreted/synovial phospholipase A(2) inhibitors: an oxadiazolone derivative suppresses chondrocyte prostaglandin E(2) secretion. Plos One. 5: e10914. PMID 20531958 DOI: 10.1371/journal.pone.0010914  1
2010 Gianoncelli A, Basili S, Scalabrin M, Sosic A, Moro S, Zagotto G, Palumbo M, Gresh N, Gatto B. Rational design, synthesis, and DNA binding properties of novel sequence-selective peptidyl congeners of ametantrone. Chemmedchem. 5: 1080-91. PMID 20458714 DOI: 10.1002/Cmdc.201000106  1
2010 de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilmé J, Piquemal JP. Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks. Journal of Chemical Theory and Computation. 6: 1048-1063. PMID 20419068 DOI: 10.1021/Ct100089S  1
2010 Gresh N, Audiffren N, Piquemal JP, de Ruyck J, Ledecq M, Wouters J. Analysis of the interactions taking place in the recognition site of a bimetallic Mg(II)-Zn(II) enzyme, isopentenyl diphosphate isomerase. a parallel quantum-chemical and polarizable molecular mechanics study. The Journal of Physical Chemistry. B. 114: 4884-95. PMID 20329783 DOI: 10.1021/Jp907629K  1
2010 de Courcy B, Piquemal JP, Garbay C, Gresh N. Polarizable water molecules in ligand-macromolecule recognition. Impact on the relative affinities of competing pyrrolopyrimidine inhibitors for FAK kinase. Journal of the American Chemical Society. 132: 3312-20. PMID 20178314 DOI: 10.1021/Ja9059156  1
2010 Courme C, Gresh N, Vidal M, Lenoir C, Garbay C, Florent JC, Bertounesque E. Synthesis of aryl phosphates based on pyrimidine and triazine scaffolds. European Journal of Medicinal Chemistry. 45: 244-55. PMID 19906464 DOI: 10.1016/J.Ejmech.2009.10.003  1
2010 Courme C, Gresh N, Lenoir C, Vidal M, Garbay C, Florent JC, Bertounesque E. Synthesis of bis-aryl phosphates based on triazine scaffold Heterocycles. 81: 867-882. DOI: 10.3987/Com-09-11877  1
2009 De Courcy B, Gresh N, Piquemal JP. Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron localization function. Interdisciplinary Sciences, Computational Life Sciences. 1: 55-60. PMID 20640819 DOI: 10.1007/s12539-008-0027-0  1
2009 Foret J, de Courcy B, Gresh N, Piquemal JP, Salmon L. Synthesis and evaluation of non-hydrolyzable D-mannose 6-phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-D-mannose as a new strong inhibitor of phosphomannose isomerases. Bioorganic & Medicinal Chemistry. 17: 7100-7. PMID 19783448 DOI: 10.1016/J.Bmc.2009.09.005  1
2009 Chaudref R, Ulmera S, Van Severena MC, Gresh N, Pansela O, Cisnerosd GA, Darden TA, Piquemal JP. Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields Aip Conference Proceedings. 1102: 185-192. DOI: 10.1063/1.3108373  1
2009 Gresh N, Pullman B. A theoretical study of the selective entrapment of alkali and ammonium cations between guanine tetramers International Journal of Quantum Chemistry. 28: 49-56. DOI: 10.1002/Qua.560280707  0.01
2009 Gresh N, Pullman A. Theoretical study of the 2:1 Mg2+ and Ca2+ complexes of ionophore A23187 International Journal of Quantum Chemistry. 24: 215-229. DOI: 10.1002/Qua.560240723  0.01
2009 Gresh N, Claverie P, Pullman A. Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure International Journal of Quantum Chemistry. 16: 243-253. DOI: 10.1002/Qua.560160826  0.01
2009 Pullman A, Gresh N, Daudey JP, Moskowitz JW. The use of pseudopotentials for the study of cation-ligand and intermolecular interactions International Journal of Quantum Chemistry. 12: 501-507. DOI: 10.1002/QUA.560120857  0.01
2009 Pullman A, Berthod H, Gresh N. Cation-ligand interactions: Ab Initio SCF studies of the binding properties of alkali, alkaline-earth, and ammonium ions International Journal of Quantum Chemistry. 10: 59-76. DOI: 10.1002/Qua.560100806  0.01
2008 de Courcy B, Piquemal JP, Gresh N. Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization? Journal of Chemical Theory and Computation. 4: 1659-68. PMID 26620173 DOI: 10.1021/Ct800200J  1
2008 Braud E, Goddard ML, Kolb S, Brun MP, Mondésert O, Quaranta M, Gresh N, Ducommun B, Garbay C. Novel naphthoquinone and quinolinedione inhibitors of CDC25 phosphatase activity with antiproliferative properties. Bioorganic & Medicinal Chemistry. 16: 9040-9. PMID 18789703 DOI: 10.1016/J.Bmc.2008.08.009  1
2008 De Courcy B, Piquemal JP, Gresh N. Energy analysis of Zn polycoordination in a metalloprotein environment and of the role of a neighboring aromatic residue. What is the impact of polarization? Journal of Chemical Theory and Computation. 4: 1659-1668. DOI: 10.1021/ct800200j  1
2008 Courme C, Gillon S, Gresh N, Vidal M, Garbay C, Florent JC, Bertounesque E. Terminal alkyne-functionalized triazine by Sonogashira coupling: synthesis of a potential cell signalling inhibitor via click chemistry Tetrahedron Letters. 49: 4542-4545. DOI: 10.1016/J.Tetlet.2008.05.050  1
2007 Piquemal JP, Chevreau H, Gresh N. Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential. Journal of Chemical Theory and Computation. 3: 824-37. PMID 26627402 DOI: 10.1021/Ct7000182  1
2007 Gresh N, Cisneros GA, Darden TA, Piquemal JP. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy. Journal of Chemical Theory and Computation. 3: 1960-1986. PMID 18978934 DOI: 10.1021/Ct700134R  1
2007 Sauvaître T, Barlier M, Herlem D, Gresh N, Chiaroni A, Guenard D, Guillou C. New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series. Journal of Medicinal Chemistry. 50: 5311-23. PMID 17902635 DOI: 10.1021/Jm070536W  1
2007 Miller Jenkins LM, Hara T, Durell SR, Hayashi R, Inman JK, Piquemal JP, Gresh N, Appella E. Specificity of acyl transfer from 2-mercaptobenzamide thioesters to the HIV-1 nucleocapsid protein. Journal of the American Chemical Society. 129: 11067-78. PMID 17705474 DOI: 10.1021/Ja071254O  1
2007 Piquemal JP, Chelli R, Procacci P, Gresh N. Key role of the polarization anisotropy of water in modeling classical polarizable force fields. The Journal of Physical Chemistry. A. 111: 8170-6. PMID 17665882 DOI: 10.1021/Jp072687G  1
2007 Dourlat J, Liu WQ, Gresh N, Garbay C. Novel 1,4-benzodiazepine derivatives with antiproliferative properties on tumor cell lines. Bioorganic & Medicinal Chemistry Letters. 17: 2527-30. PMID 17317183 DOI: 10.1016/J.Bmcl.2007.02.016  1
2007 Roux C, Gresh N, Perera LE, Piquemal JP, Salmon L. Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics. Journal of Computational Chemistry. 28: 938-57. PMID 17253648 DOI: 10.1002/Jcc.20586  1
2007 Piquemal JP, Chevreau H, Gresh N. Toward a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential Journal of Chemical Theory and Computation. 3: 824-837. DOI: 10.1021/ct7000182  1
2007 Leroux V, Gresh N, Liu WQ, Garbay C, Maigret B. Role of water molecules for binding inhibitors in the SH2 domain of Grb2: A molecular dynamics study Journal of Molecular Structure: Theochem. 806: 51-66. DOI: 10.1016/J.Theochem.2006.11.010  1
2006 Gresh N. Development, validation, and applications of anisotropic polarizable molecular mechanics to study ligand and drug-receptor interactions. Current Pharmaceutical Design. 12: 2121-58. PMID 16796560 DOI: 10.2174/138161206777585256  1
2006 Piquemal JP, Cisneros GA, Reinhardt P, Gresh N, Darden TA. Towards a force field based on density fitting. The Journal of Chemical Physics. 124: 104101. PMID 16542062 DOI: 10.1063/1.2173256  1
2006 Chen H, Luzy JP, Gresh N, Garbay C. An efficient and enantioselective synthesis of suitably protected β-[1-(4-malonyl)naphthyl]-L-alanine and β-[1-(4-malonylmethyl) naphthyl]-L-alanine: Novel fluorescent and non-hydrolysable phosphotyrosine mimetics European Journal of Organic Chemistry. 2329-2335. DOI: 10.1002/Ejoc.200500835  1
2005 Antony J, Piquemal JP, Gresh N. Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-beta-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. Journal of Computational Chemistry. 26: 1131-47. PMID 15937993 DOI: 10.1002/Jcc.20245  1
2005 Gresh N, Piquemal JP, Krauss M. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. Journal of Computational Chemistry. 26: 1113-30. PMID 15934064 DOI: 10.1002/Jcc.20244  1
2005 Brun MP, Braud E, Angotti D, Mondésert O, Quaranta M, Montes M, Miteva M, Gresh N, Ducommun B, Garbay C. Design, synthesis, and biological evaluation of novel naphthoquinone derivatives with CDC25 phosphatase inhibitory activity. Bioorganic & Medicinal Chemistry. 13: 4871-9. PMID 15921913 DOI: 10.1016/J.Bmc.2005.05.005  1
2005 Plocki S, Aoun D, Ahamada-Himidi A, Tavarès-Camarinha F, Dong CZ, Massicot F, Huet J, Adolphe-Pierre S, Chau F, Godfroid JJ, Gresh N, Ombetta JE, Heymans F. Molecular modeling, design, and synthesis of less lipophilic derivatives of 3-(4-tetradecyloxybenzyl)-4H-1,2,4-oxadiazol-5-one (PMS1062) specific for group II enzyme European Journal of Organic Chemistry. 2747-2757. DOI: 10.1002/Ejoc.200400541  1
2004 Vidal M, Liu WQ, Lenoir C, Salzmann J, Gresh N, Garbay C. Design of peptoid analogue dimers and measure of their affinity for Grb2 SH3 domains. Biochemistry. 43: 7336-44. PMID 15182177 DOI: 10.1021/bi030252n  1
2004 Gresh N, Kafafi SA, Truchon JF, Salahub DR. Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. Journal of Computational Chemistry. 25: 823-34. PMID 15011254 DOI: 10.1002/Jcc.20012  1
2004 Gresh N, Shi GB. Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation. Journal of Computational Chemistry. 25: 160-8. PMID 14648615 DOI: 10.1002/Jcc.10312  1
2004 Far S, Kossanyi A, Verchère-Béaur C, Gresh N, Taillandier E, Perrée-Fauvet M. Bis- and Tris-DNA Intercalating Porphyrins Designed to Target the Major Groove: Synthesis of Acridylbis-arginyl-porphyrins, Molecular Modelling of Their DNA Complexes, and Experimental Tests European Journal of Organic Chemistry. 2004: 1781-1797. DOI: 10.1002/Ejoc.200300311  0.01
2003 Piquemal JP, Gresh N, Giessner-Prettre C. Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution. The Journal of Physical Chemistry. A. 107: 10353-9. PMID 26313624 DOI: 10.1021/Jp035748T  1
2003 Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry. 24: 1963-70. PMID 14531050 DOI: 10.1002/Jcc.10354  1
2003 Piquemal JP, Gresh N, Giessner-Prettre C. Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution Journal of Physical Chemistry A. 107: 10353-10359. DOI: 10.1021/jp035748t  1
2003 Ledecq M, Lebon F, Durant F, Giessner-Prettre C, Marquez A, Gresh N. Modeling of Copper(II) Complexes with the SIBFA Polarizable Molecular Mechanics Procedure. Application to a New Class of HIV-1 Protease Inhibitors Journal of Physical Chemistry B. 107: 10640-10652. DOI: 10.1021/Jp0354604  1
2003 Krauss M, Gresh N, Antony J. Binding and hydrolysis of ampicillin in the active site of a zinc lactamase Journal of Physical Chemistry B. 107: 1215-1229. DOI: 10.1021/Jp027097R  1
2003 Gresh N, Šponer JE, Špa?ková N, Leszczynski J, Šponer J. Theoretical study of binding of hydrated Zn(II) and Mg(II) cations to 5′-guanosine monophosphate. Toward polarizable molecular mechanics for DNA and RNA Journal of Physical Chemistry B. 107: 8669-8681. DOI: 10.1021/Jp022659S  1
2003 Gresh N, Derreumaux P. Generating conformations for two zinc-binding sites of HIV-1 nucleocapsid protein from random conformations by a hierarchical procedure and polarizable force field Journal of Physical Chemistry B. 107: 4862-4870.  1
2002 Antony J, Gresh N, Olsen L, Hemmingsen L, Schofield CJ, Bauer R. Binding of D- and L-captopril inhibitors to metallo-beta-lactamase studied by polarizable molecular mechanics and quantum mechanics. Journal of Computational Chemistry. 23: 1281-96. PMID 12210153 DOI: 10.1002/Jcc.10111  1
2002 Gresh N, Policar C, Giessner-Prettre C. Modeling copper(I) complexes: SIBFA molecular mechanics versus ab initio energetics and geometrical arrangements Journal of Physical Chemistry A. 106: 5660-5670. DOI: 10.1021/Jp0106146  1
2001 Krauss M, Gilson HSR, Gresh N. Structure of the first-shell active site in metallolactamase: Effect of water ligands Journal of Physical Chemistry B. 105: 8040-8049. DOI: 10.1021/Jp012099H  1
2001 Tiraboschi G, Fournié-Zaluski M, Roques B, Gresh N. Intramolecular chelation of Zn2+by α- and β-mercaptocarboxamides. A parallelab initioand polarizable molecular mechanics investigation. Assessment of the role of multipole transferability Journal of Computational Chemistry. 22: 1038-1047. DOI: 10.1002/Jcc.1064  0.01
2000 Guo H, Gresh N, Roques BP, Salahub DR. Many-body effects in systems of peptide hydrogen-bonded networks and their contributions to ligand binding: A comparison of the performances of DFT and polarizable molecular mechanics Journal of Physical Chemistry B. 104: 9746-9754. DOI: 10.1021/Jp0012247  1
2000 Guo H, Gresh N, Roques BP, Salahub DR. Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding:  A Comparison of the Performances of DFT and Polarizable Molecular Mechanics The Journal of Physical Chemistry B. 104: 9746-9754. DOI: 10.1021/jp0012247  0.01
2000 Tiraboschi G, Gresh N, Giessner-Prettre C, Pedersen LG, Deerfield DW. Parallel Ab Initio and Molecular Mechanics Investigation of Polycoordinated Zn(II) Complexes with Model Hard and Soft Ligands: Variations of Binding Energy and of Its Components with Number and Charges of Ligands Journal of Computational Chemistry. 21: 1011-1039. DOI: 10.1002/1096-987X(200009)21:12<1011::Aid-Jcc1>3.0.Co;2-B  1
2000 Rogalewicz F, Ohanessian G, Gresh N. Interaction of Neutral and Zwitterionic Glycine with Zn2+ in Gas Phase: Ab Initio and SIBFA Molecular Mechanics Calculations Journal of Computational Chemistry. 21: 963-973. DOI: 10.1002/1096-987X(200008)21:11<963::Aid-Jcc6>3.0.Co;2-3  1
1999 Liu WQ, Vidal M, Gresh N, Roques BP, Garbay C. Small peptides containing phosphotyrosine and adjacent alphaMe-phosphotyrosine or its mimetics as highly potent inhibitors of Grb2 SH2 domain. Journal of Medicinal Chemistry. 42: 3737-41. PMID 10479306 DOI: 10.1021/Jm9911074  1
1999 Druillennec S, Dong CZ, Escaich S, Gresh N, Bousseau A, Roques BP, Fournié-Zaluski MC. A mimic of HIV-1 nucleocapsid protein impairs reverse transcription and displays antiviral activity. Proceedings of the National Academy of Sciences of the United States of America. 96: 4886-91. PMID 10220388 DOI: 10.1073/pnas.96.9.4886  1
1999 Gresh N, Perrée-Fauvet M. Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: a molecular mechanics investigation. Journal of Computer-Aided Molecular Design. 13: 123-37. PMID 10091119 DOI: 10.1023/A:1008033219724  1
1999 Gresh N, Šponer J. Complexes of pentahydrated Zn2+ with guanine, adenine, and the guanine-cytosine and adenine-thymine base pairs. Structures and energies characterized by polarizable molecular mechanics and ab initio calculations Journal of Physical Chemistry B. 103: 11415-11427. DOI: 10.1021/Jp9921351  1
1999 Gresh N, Guo H, Salahub DR, Roques BP, Kafaf SA. Critical role of anisotropy for the dimerization energies of two protein-protein recognition motifs: cis-n-methylacetamide versus a β-sheet conformer of alanine dipeptide. A joint ab initio, density functional theory, and molecular mechanics investigation Journal of the American Chemical Society. 121: 7885-7894. DOI: 10.1021/Ja9742489  1
1999 Tiraboschi G, Roques BP, Gresh N. Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects Journal of Computational Chemistry. 20: 1379-1390. DOI: 10.1002/(Sici)1096-987X(199910)20:13<1379::Aid-Jcc5>3.0.Co;2-0  1
1998 Mohammadi S, Perrée-Fauvet M, Gresh N, Hillairet K, Taillandier E. Joint molecular modeling and spectroscopic studies of DNA complexes of a bis(arginyl) conjugate of a tricationic porphyrin designed to target the major groove. Biochemistry. 37: 6165-78. PMID 9558356 DOI: 10.1021/Bi972964H  1
1998 Garmer DR, Gresh N, Roques BP. Modeling of inhibitor-metalloenzyme interactions and selectivity using molecular mechanics grounded in quantum chemistry. Proteins. 31: 42-60. PMID 9552158 DOI: 10.1002/(Sici)1097-0134(19980401)31:1<42::Aid-Prot5>3.0.Co;2-J  1
1998 Masella M, Gresh N, Flament JP. A theoretical study of nonadditive effects in four water tetramers Journal of the Chemical Society - Faraday Transactions. 94: 2745-2753. DOI: 10.1039/A803794I  1
1998 Gresh N, Parisel O, Giessner-Prettre C. Electronic distribution influence on molecular mechanics results Journal of Molecular Structure: Theochem. 458: 27-39. DOI: 10.1016/S0166-1280(98)00346-7  1
1998 Gresh N, Tiraboschi G, Salahub DR. Conformational properties of a model alanyl dipeptide and of alanine- derived oligopeptides: Effects of solvation in water and in organic solvents - A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation Biopolymers. 45: 405-425. DOI: 10.1002/(Sici)1097-0282(199805)45:6<405::Aid-Bip1>3.0.Co;2-T  1
1997 Gresh N. Model, multiply hydrogen-bonded water oligomers (N = 3-20). How closely can a separable, ab initio-grounded molecular mechanics procedure reproduce the results of supermolecule quantum chemical computations? Journal of Physical Chemistry A. 101: 8680-8694. DOI: 10.1021/Jp9713423  1
1997 Gresh N, Roques BP. Thermolysin-inhibitor binding: Effect of the His231 → Ala mutation on the relative affinities of thiolate versus phosphoramidate inhibitors - A model theoretical investigation incorporating a Continuum reaction field hydration model Biopolymers. 41: 145-164. DOI: 10.1002/(Sici)1097-0282(199702)41:2<145::Aid-Bip3>3.0.Co;2-T  1
1997 Gresh N, Giessner-Prettre C. Ab initio study of Cu+, Ag+, Zn++, and Cd++ relaxation by ligands New Journal of Chemistry. 21: 279-283.  1
1997 Gresh N. Inter- and intramolecular interactions. Inception and refinements of the SIBFA, molecular mechanics (SMM) procedure, a separable, polarizable methodology grounded on ab initio SCF/MP2 computations. Examples of applications to molecular recognition problems Journal De Chimie Physique Et De Physico-Chimie Biologique. 94: 1365-1416.  1
1996 Gresh N. Can a polyproline II helical motif be used in the context of sequence-selective major groove recognition of B-DNA? A molecular modelling investigation. Journal of Biomolecular Structure & Dynamics. 14: 255-73. PMID 8913863 DOI: 10.1080/07391102.1996.10508117  1
1996 Gresh N, Garmer DR. Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation Journal of Computational Chemistry. 17: 1481-1495. DOI: 10.1002/(Sici)1096-987X(199609)17:12<1481::Aid-Jcc7>3.0.Co;2-G  1
1995 Perrée-Fauvet M, Gresh N. Molecular modelling and chemical synthesis of a bisarginyl derivative of a tricationic porphyrin designed to target the major groove of DNA Tetrahedron Letters. 36: 4227-4230. DOI: 10.1016/0040-4039(95)00705-H  1
1995 Gresh N. Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded onab initio self-consistent field supermolecular computations Journal of Computational Chemistry. 16: 856-882. DOI: 10.1002/Jcc.540160705  0.01
1995 Gresh N, Stevens WJ, Krauss M. Mono- and poly-ligated complexes of Zn2+: Anab initio analysis of the metal-ligand interaction energy Journal of Computational Chemistry. 16: 843-855. DOI: 10.1002/Jcc.540160704  0.01
1995 Langlet J, Gresh N, Giessner-Prettre C. A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents Biopolymers. 36: 765-780. DOI: 10.1002/Bip.360360609  1
1994 Gresh N, René B, Hui XW, Barsi MC, Roques BP, Garbay C. Theoretical Design, Chemical Synthesis and Footprinting Analysis of a Novel Peptide Derivative of the Intercalator 7-H Pyridocarbazole Targeted Towards the Major Groove of DNA. Journal of Biomolecular Structure & Dynamics. 12: 91-110. PMID 22671910 DOI: 10.1080/07391102.1994.10508090  1
1994 Perrée-Fauvet M, Gresh N. Structure and energetics in the complexes of a double-stranded B-DNA dodecamer with netropsin derivatives of a tricationic water-soluble porphyrin: a theoretical investigation. Journal of Biomolecular Structure & Dynamics. 11: 1203-24. PMID 7946070 DOI: 10.1080/07391102.1994.10508064  1
1994 Gresh N, René B, Hui XW, Barsi MC, Roques BP, Garbay C. Theoretical design, chemical synthesis and footprinting analysis of a novel peptide derivative of the intercalator 7-H pyridocarbazole targeted towards the major groove of DNA. Journal of Biomolecular Structure & Dynamics. 12: 091-110. PMID 7848561  1
1994 Maddaluno JF, Gresh N, Giessner-Prettre C. Intramolecular .pi.-Stacking and Asymmetric Induction: A Semiempirical Theoretical Study Journal of Organic Chemistry. 59: 793-802. DOI: 10.1021/Jo00083A020  1
1994 Garmer DR, Gresh N. A comprehensive energy component analysis of the interaction of hard and soft dications with biological ligands Journal of the American Chemical Society. 116: 3556-3567. DOI: 10.1021/Ja00087A049  1
1994 Maddaluno JF, Gresh N, Giessner-Prettre C. Intramolecular π-stacking and asymmetric induction: A semiempirical theoretical study Journal of Organic Chemistry. 59: 793-802.  1
1993 Hui X, Gresh N. Theoretical design of a bis-orthopepetide derivative of a tetracationic porphyrin targeted toward a six-base pair sequence of DNA. Journal of Biomolecular Structure & Dynamics. 11: 333-44. PMID 8286060 DOI: 10.1080/07391102.1993.10508730  1
1993 Anneheim-Herbelin G, Perrée-Fauvet M, Gaudemer A, Helissey P, Giorgi-Renault S, Gresh N. Porphyrin-netropsin: A potential ligand of DNA Tetrahedron Letters. 34: 7263-7266. DOI: 10.1016/S0040-4039(00)79304-X  1
1992 Giessner-Prettre C, Gresh N, Maddaluno J. Semiempirical calculations of the dispersion contribution to the proton chemical shift Journal of Magnetic Resonance (1969). 99: 605-610. DOI: 10.1016/0022-2364(92)90216-T  1
1991 Gresh N, Kahn PH. Theoretical design of a bistetrapeptide derivative of mitoxantrone targeted towards the double-stranded hexanucleotide sequence d(GGCGCC)2. Journal of Biomolecular Structure & Dynamics. 8: 827-46. PMID 2059342 DOI: 10.1080/07391102.1991.10507848  1
1991 Demetropoulos IN, Gresh N. A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin. Journal of Computer-Aided Molecular Design. 5: 81-94. PMID 1869900 DOI: 10.1007/BF00129748  1
1991 Hui X, Gresh N, Pullman B. Effect of side chains on the groove-binding specificity of anthraquinone intercalators International Journal of Quantum Chemistry. 40: 205-212. DOI: 10.1002/Qua.560400721  0.01
1990 Gresh N, Kahn PH. Theoretical design of novel, 4 base pair selective derivatives of mitoxantrone. Journal of Biomolecular Structure & Dynamics. 7: 1141-60. PMID 2361003 DOI: 10.1080/07391102.1990.10508552  1
1990 Gresh N, Guittet E, Lallemand JY. A joint 2D NMR and theoretical investigation of Ca2+ binding loops III and IV of calmodulin. Journal of Biomolecular Structure & Dynamics. 7: 1003-18. PMID 2360994 DOI: 10.1080/07391102.1990.10508542  1
1990 Hui XW, Gresh N, Pullman B. Modelling of the binding specificity in the interactions of cationic porphyrins with DNA. Nucleic Acids Research. 18: 1109-14. PMID 2320411 DOI: 10.1093/Nar/18.5.1109  1
1990 Coulombeau C, Gresh N. A theoretical investigation of the base sequence preferences of monointercalating polymethylene carboxamide derivatives 9-aminoacridine. Nucleic Acids Research. 18: 711-7. PMID 2315037 DOI: 10.1093/Nar/18.4.711  1
1990 Gresh N, Giessner-Prettre C. Theoretical variation of the H alpha chemical shift in acetyl-glycyl-N-methylamide and oligoglycines with molecular conformation and environment. Biochemical and Biophysical Research Communications. 171: 1211-6. PMID 2222440 DOI: 10.1016/0006-291X(90)90814-4  1
1990 Fermandjian S, Sakarellos C, Aumelas A, Toma F, Gresh N. Local interactions in peptides. 1H-1H, 13C-H coupling constants and calculations for the conformational analysis of N-acetyl-N'-methylamides of aliphatic amino acids. International Journal of Peptide and Protein Research. 35: 473-80. PMID 2165470 DOI: 10.1111/J.1399-3011.1990.Tb00075.X  1
1989 Chen KX, Gresh N, Hui X, Pullman B, Zakrzewska K. Modelling basic features of specificity in DNA-aureolic acid-derived antibiotic interactions. Febs Letters. 245: 145-9. PMID 2924917 DOI: 10.1016/0014-5793(89)80209-1  1
1989 Gresh N, Pullman B, Arcamone F, Menozzi M, Tonani R. Joint experimental and theoretical investigation of the comparative DNA binding affinities of intercalating anthracycline derivatives. Molecular Pharmacology. 35: 251-6. PMID 2918856  1
1989 Hui XW, Gresh N, Pullman B. Modelling basic features of specificity in the binding of a dicationic steroid diamine to double-stranded oligonucleotides. Nucleic Acids Research. 17: 4177-87. PMID 2740214 DOI: 10.1093/Nar/17.11.4177  1
1989 Maroun R, Gresh N. A theoretical investigation of the intercalative binding of 7-H pyrido[4.3C]carbazole chromophore into a d(CpG)2 minihelix. Biopolymers. 28: 835-49. PMID 2720126 DOI: 10.1002/Bip.360280405  1
1988 Chen KX, Gresh N, Pullman B. Energetics and stereochemistry of DNA complexation with the antitumor AT specific intercalators tilorone and m-AMSA. Nucleic Acids Research. 16: 3061-73. PMID 3368315 DOI: 10.1093/Nar/16.7.3061  1
1988 Trinquier G, Chen KX, Gresh N. Binding of nogalamycin to model tetranucleotides. Biopolymers. 27: 1491-517. PMID 3219408 DOI: 10.1002/Bip.360270913  1
1987 Chen KX, Gresh N, Pullman B. Groove selectivity in the interaction of 9-aminoacridine-4-carboxamide antitumor agents with DNA. Febs Letters. 224: 361-4. PMID 3691795 DOI: 10.1016/0014-5793(87)80485-4  1
1987 Gresh N. Theoretical studies of the binding of trifluoperazine derivatives to site (82-93) of calmodulin: effect of lengthenings of the methylene linker chain on the binding affinity. Molecular Pharmacology. 31: 617-22. PMID 3600606  1
1987 Chen KX, Gresh N, Pullman B. A theoretical study of the intercalative binding of the anti-tumour drug anthrapyrazole to double-stranded oligonucleotides. Anti-Cancer Drug Design. 2: 79-84. PMID 3482353  1
1987 Chen KX, Gresh N, Pullman B. A tentative model of the intercalative binding of the neocarzinostatin chromophore to double-stranded tetranucleotides. Nucleic Acids Research. 15: 2175-89. PMID 2951653 DOI: 10.1093/Nar/15.5.2175  1
1987 Prudhomme M, Dauphin G, Guyot J, Jeminet G, Gresh N. Modifications of benzoxazole ring substituents in A. 23187 (calcimycin). Effect on cation carrier properties Journal of Inclusion Phenomena. 5: 99-102. DOI: 10.1007/BF00656410  1
1987 Chen K, Gresh N, Pullman B. Intercalative binding and antitumor activity of bisantrene and derivatives International Journal of Quantum Chemistry. 32: 15-25. DOI: 10.1002/Qua.560320806  0.04
1987 Chen KX, Gresh N, Pullman B. A theoretical exploration of conformational aspects of ethidium bromide intercalation into a d(CpG)2 minihelix Biopolymers. 26: 831-848. DOI: 10.1002/Bip.360260605  1
1986 Chen KS, Gresh N, Pullman B. A theoretical investigation on the sequence selective binding of adriamycin to double-stranded polynucleotides. Nucleic Acids Research. 14: 2251-67. PMID 3960721 DOI: 10.1093/Nar/14.5.2251  1
1986 Chen KX, Gresh N, Pullman B. A theoretical study of anthracene and phenanthrene derivatives acting as A-T specific intercalators. Nucleic Acids Research. 14: 9103-15. PMID 3786146 DOI: 10.1093/Nar/14.22.9103  1
1986 Chen KX, Gresh N, Pullman B. A theoretical study of the comparative binding affinities of daunomycin derivatives to a double-stranded oligomeric DNA. Proposal for new high affinity derivatives. Molecular Pharmacology. 30: 279-86. PMID 3748009  1
1986 Chen KX, Gresh N, Pullman B. A theoretical investigation on the sequence selective binding of mitoxantrone to double-stranded tetranucleotides. Nucleic Acids Research. 14: 3799-812. PMID 3714497 DOI: 10.1093/Nar/14.9.3799  1
1986 Gresh N, Pullman B. A theoretical study of the binding of phenothiazine derivatives to residues 82-93 of calmodulin. Molecular Pharmacology. 29: 355-62. PMID 3702854  1
1986 Gresh N, Claverie P, Pullman A. Intermolecular interactions: Elaboration on an additive procedure including an explicit charge-transfer contribution International Journal of Quantum Chemistry. 29: 101-118. DOI: 10.1002/Qua.560290110  0.01
1986 GRESH N, PULLMAN A. ChemInform Abstract: Cation-Ionophore Interactions: Quantification of the Factors Underlying Selective Complexation by Means of Theoretical Computations Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198608337  0.01
1985 Gresh N. Theoretical study of the binding of aliphatic diamines to the minor groove of a B-DNA (dA-dT)11 oligomer. Biopolymers. 24: 1527-42. PMID 4041548 DOI: 10.1002/Bip.360240809  1
1985 Chen KX, Gresh N, Pullman B. A theoretical investigation on the sequence selective binding of daunomycin to double-stranded polynucleotides. Journal of Biomolecular Structure & Dynamics. 3: 445-66. PMID 3917031 DOI: 10.1080/07391102.1985.10508434  1
1985 Gresh N. A theoretical study of the interaction of 4′,6 diamidino-2-phenylindole (DAPI) with the double-stranded oligonucleotides (dA-dT)11 and (dA)11·(dT)11 International Journal of Biological Macromolecules. 7: 199-202. DOI: 10.1016/0141-8130(85)90002-9  1
1985 Gresh N, Pullman A, Claverie P. Theoretical studies of molecular conformation. II: Application of the SIBFA procedure to molecules containing carbonyl and carboxylate oxygens and amide nitrogens Theoretica Chimica Acta. 67: 11-32. DOI: 10.1007/Bf00555018  1
1985 Gresh N, Pullman A, Claverie P. Cation-ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure International Journal of Quantum Chemistry. 28: 757-771. DOI: 10.1002/Qua.560280610  0.01
1984 Gresh N, Pullman B. A theoretical study of the nonintercalative binding of berenil and stilbamidine to double-stranded (dA-dT)n oligomers. Molecular Pharmacology. 25: 452-8. PMID 6727867  1
1984 Gresh N, Claverie P, Pullman A. Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison with ab initio SCF computations Theoretica Chimica Acta. 66: 1-20. DOI: 10.1007/Bf00577135  1
1984 Gresh N, Pullman B. A theoretical study of the relative affinities of an aliphatic and an aromatic bisguanylhydrazone for the minor groove of double-stranded (dA-dT)n oligomers Theoretica Chimica Acta. 64: 383-395. DOI: 10.1007/Bf00548948  1
1983 Gresh N, Pullman B. Theoretical study of the interaction of tetramethylammonium with double-stranded oligonucleotides International Journal of Quantum Chemistry. 24: 491-507. DOI: 10.1002/Qua.560240506  0.04
1983 Gresh N. A theoretical study of the interaction of monomethylammonium with double-stranded oligonucleotides Journal of Computational Chemistry. 4: 390-398. DOI: 10.1002/Jcc.540040314  0.01
1982 Gresh N, Pullman A. Theoretical study of the interaction of nonactin with Na+, K+, and NH4+ International Journal of Quantum Chemistry. 22: 709-716. DOI: 10.1002/Qua.560220405  0.01
1982 Gresh N, Claverie P, Pullman A. Computations of intermolecular interactions: Expansion of a charge-transfer energy contribution in the framework of an additive procedure. Applications to hydrogen-bonded systems International Journal of Quantum Chemistry. 22: 199-215. DOI: 10.1002/Qua.560220118  0.01
1982 Gresh N. Carcinogenicity of naphthylamines: A theoretical study of the stacking interaction of 1- and 2-naphthylnitrenium ions with guanine, adenine, and the dinucleoside monophosphate cytidyl-(3?-5?)-guanosine International Journal of Quantum Chemistry. 22: 37-48. DOI: 10.1002/Qua.560220106  0.01
1981 Gresh N, Etchebest C, de la Luz Rojas O, Pullman A. A theoretical study of the selective alkali and alkaline-earth cation binding properties of valinomycin International Journal of Quantum Chemistry. 20: 109-116. DOI: 10.1002/QUA.560200709  0.01
1980 Gresh N, Pullman B. A theoretical study on the specificity of tetramethylammonium versus monomethylammonium binding to the active site of a phosphorylcholine antibody. Biochimica Et Biophysica Acta. 625: 356-67. PMID 7437471 DOI: 10.1016/0005-2795(80)90300-1  1
1980 Gresh N, Pullman B. A theoretical study of the interaction of guanine and cytosine with specific amino acid side chains. Biochimica Et Biophysica Acta. 608: 47-53. PMID 6770903 DOI: 10.1016/0005-2787(80)90132-X  1
1980 Gresh N. Intermolecular chelation of two serine phosphates by Ca2+ and Mg2+. A theoretical structural investigation. Biochimica Et Biophysica Acta. 597: 345-57. PMID 6768389 DOI: 10.1016/0005-2736(80)90111-X  1
1979 Gresh N, Pullman B. A theoretical study of the interaction of ammonium and guanidinium ions with the phosphodiester linkage Theoretica Chimica Acta. 52: 67-73. DOI: 10.1007/Bf00581702  1
1978 Gresh N, Pullman A. On the use of pseudopotentials in molecular calculations Theoretica Chimica Acta. 49: 283-294. DOI: 10.1007/Bf00552480  1
1977 Pullman B, Gresh N, Berthod H, Pullman A. Cation binding to biomolecules - V. Binding of alkali and alkaline-earth cations to the phosphate group Conformational effects on the phosphodiester linkage and the polar head of phospholipids Theoretica Chimica Acta. 44: 151-163. DOI: 10.1007/Bf00549098  1
1975 Pullman B, Berthod H, Gresh N. [The hydration of acetylcholine and its conformation in solution]. Comptes Rendus Hebdomadaires Des SéAnces De L'AcadéMie Des Sciences. SéRie D: Sciences Naturelles. 280: 1741-4. PMID 807368  1
1975 Pullman B, Berthod H, Gresh N. Quantum-mechanical studies on the conformation of phospholipids. the effect of water on the conformational properties of the polar head Febs Letters. 53: 199-204. DOI: 10.1016/0014-5793(75)80019-6  1
1975 Pullman A, Berthod H, Gresh N. Quantum mechanical studies of environmental effects on biomolecules. An ab initio study of the hydration of dimethylphosphate Chemical Physics Letters. 33: 11-14. DOI: 10.1016/0009-2614(75)85442-X  1
1975 Pullman B, Pullman A, Berthod H, Gresh N. Quantum-mechanical studies of environmental effects on biomolecules VI. Ab initio Studies on the hydration scheme of the phosphate group Theoretica Chimica Acta. 40: 93-111. DOI: 10.1007/Bf01135881  1
1975 Pullman B, Gresh N, Berthod H. Binding of cations and the conformation of the phosphodiester linkage Theoretica Chimica Acta. 40: 71-74. DOI: 10.1007/Bf00547914  1
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