1. Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations
    J.-P. Francoia, J.-C. Rossi, G. Monard, L. Vial
    J. Chem. Inf. Model. 2017, 57, 2173-2180.

  2. Assessing Protein-Ligand Binding Modes with Computational Tools: the Case of PDE4B
    G. Cifci, V. Aviyente, E. D. Akten, G. Monard
    J. Comput. Aided Mol. Des. 2017, 31, 563-575.

  3. Pretransfer Editing in Threonyl-tRNA Synthetase: Roles of Differential Solvent Accessibility and Intermediate Stabilization
    W. Wei, J. W. Gauld, G. Monard
    ACS Catal. 2017, 7, 3102-3112.

  4. Computational insights into substrate binding and catalytic mechanism of the glutaminase domain of glucosamine-6-phosphate synthase (GlmS)
    W. Wei, G. Monard, J. W. Gauld
    RSC Advances, 2017, 7, 29626-29638.

  5. Molecular dynamics simulations of apo, holo, and inactivator bound GABA-at reveal the role of active site residues in PLP dependent enzymes
    H. Gokcan, G. Monard, F. A. Sungur Konuklar
    Proteins 2016, 84, 875-891.

  6. Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme
    M. H. Farag, M. F. Ruiz-López, A. Batisda, G. Monard, F. Ingrosso
    J. Phys. Chem. B 2015, 119, 9056-9067.

  7. Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations
    I. Ugur, A. Marion, V. Aviyente, G. Monard
    Biochemistry 2015, 54, 1429-1439.

  8. Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s
    I. Ugur, A. Marion. S. Parant, J. H. Jensen, G. Monard
    J. Chem. Inf. Model. 2014, 54, 2200-2213.

  9. Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods
    A. Marion, G. Monard, M.F. Ruiz-Lopez, F. Ingrosso
    J. Chem. Phys. 2014, 141, 034106.

  10. Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D,,2,,O Studied through Born-Oppenheimer Molecular Dynamics
    M.H. Farag, A. Bastida, M.F. Ruiz-Lopez, G. Monard, F. Ingrosso
    J. Phys. Chem. B 2014, 118, 6186-6197.

  11. AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions
    C. Barberot, J.C. Boisson, S. Gérard, H. Khartabil, E. Thiriot, G. Monard, E. Hénon
    Comput. Theor. Chem. 2014, 1018, 7-18.

  12. Initiation of the Reaction of Deamidation in Triosephoshate Isomerase: Investigations by Means of Molecular Dynamics Simulations
    I. Ugur, V. Aviyente, G. Monard
    J. Phys. Chem. B 2012, 116, 6288-6301.

  13. Peptide binding to beta-cyclodextrins: structure, dynamics, energetics and electronic effects
    V. Yeguas, M. Altarsha, G. Monard, R. López and M. F. Ruiz-López
    J. Phys. Chem. A 2011, 115, 11810-11817.

  14. What is the effective dielectric constant in a beta-cyclodextrin cavity? Insights from molecular dynamics simulations and QM/MM calculations
    A. Lambert, G. Monard, V. Yeguas and M. F. Ruiz-López
    Comput. Theor. Chem. 2011, 968, 71-76.

  15. Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution
    F. Ingrosso, G. Monard, M. H. Farag, A. Bastida, M. F. Ruiz-López
    J. Chem. Theory Comput. 2011, 7, 1840-1849.

  16. X-ray, ESR and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase
    L. Gabison, C. Chopard, N. Colloc'h, F. Peyrot, B. Castro, M. E. Hajji, M. Altarsha, G. Monard, M. Chiadmi and T. Prangé
    Proteins 2011, 79, 1964-1976.

  17. Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation
    E. Thiriot, G. Monard, S. Boschi-Muller, G. Branlant and M. F. Ruiz-López
    Theor. Chem. Acc. 2011, 129, 93-103.

  18. Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition
    V. Yeguas, R. López, A. Lambert, G. Monard, M. F. Ruiz-López
    Org. Biomol. Chem. 2010, 8, 4346-4355.

  19. An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation
    E. B. De Oliveira, C. Humeau, E. R. Maia, L. Chebil, E. Ronat, G. Monard, M. F. Ruiz-Lopez, M. Ghoul, J.-M. Engasser
    Journal of Molecular Catalysis B: Enzymatic 2010, 66, 325-331.

  20. Intrinsic reactivity of uric acid with dioxygen: towards the elucidation of the catalytic mechanism of Urate Oxidase
    M. Altarsha, B. Castro, and G. Monard
    Bioorg. Chem. 2009, 37, 111-125.

  21. Combining a genetic algorithm with a linear scaling semiempirical method for protein-ligand docking
    E. Thiriot and G. Monard
    J. Mol. Struct. (THEOCHEM) 2009, 898, 31-41.

  22. Deamidation of Asparagine Residues: Direct Hydrolysis versus Succinimide-Mediated Deamidation Mechanisms
    S. Catak, G. Monard, V. Aviyente, M. F. Ruiz-López
    J. Phys. Chem. A 2009, 113 (6), 1111-1120.

  23. Computational study on Non-Enzymatic Peptide Bond Cleavage at Asparagine and Aspartic Acid
    S. Catak, G. Monard, V. Aviyente, M. F. Ruiz-López
    J. Phys. Chem. A 2008, 112 (37), 8752-8761.

  24. Oxygen pressurized X-ray crystallography: Probing the dioxygen binding site in cofactor-less urate oxidase and implications to its catalytic mechanism
    N. Colloc'h, L. Gabison, G. Monard, M. Altarsha, M. Chiadmi, G. Marassio, J. Sopkova-de Oliveira Santos, M. El Hajji, B. Castro, J. H. Abraini, and T. Prangé
    Biophys. J. 2008, 95, 2415-2422.

  25. A Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions
    M. Altarsha, G. Monard, and B. Castro
    Int. J. Quant. Chem. 2007, 107, 172-181.

  26. Reaction Mechanism of Deamidation of Asparaginyl Residues in Peptides:  Effect of Solvent Molecules
    S. Catak, V. Aviyente, G. Monard, M. F. Ruiz-López
    J. Phys. Chem. A 2006, 110, 8354-8365.

  27. A theoretical study of the reduction mechanism of sulfoxides by thiols
    B. Balta, G. Monard, M. F. Ruiz-López, M. Antoine, A. Gand, S. Boschi-Muller, and G. Branlant
    J. Phys. Chem. A 2006, 110, 7628-7636.

  28. Quantum Computations of the UV-Visible spectra of uric acid and its anions
    M. Altarsha, G. Monard, and B. Castro
    J. Mol. Struct. (THEOCHEM) 2006, 761 (1-3), 203-207.

  29. Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach
    G. Monard, M. I. Bernal-Uruchurtu, A. van der Vaart, K. M. Merz Jr., and M. F. Ruiz-López
    J. Phys. Chem. A 2005, 109, 3425-3432.

  30. Theoretical Approach to the Wear and Tear Mechanism in Triosephoshate Isomerase: A QM/MM Study
    A. S. Konuklar, V. Aviyente, G. Monard, and M. F. Ruiz-López
    J. Phys. Chem. B 2004, 108, 3925-3934.

  31. Complexed and ligand-free high resolution structures of urate oxidase (Uox) from Aspergillus flavus: a reassignment of the active-site binding mode
    P. Retailleau, N. Colloc'h, D. Vivarès, F. Bonneté, B. Castro, M. El Hajji, J.-P. Mornon, G. Monard, and T. Prangé
    Acta Cryst. D 2004, 60, 453-462.

  32. Determination of Enzymatic Reaction Pathways Using QM/MM Methods
    G. Monard, X. Prat-Resina, A. González-Lafont, and J. M. Lluch
    Int. J. Quant. Chem. 2003, 93, 229-244.

  33. The search for stationary points on a quantum mechanical/molecular mechanical potential energy surface
    X. Prat-Resina, M. Garcia-Viloca, G. Monard, A. González-Lafont, J. M. Lluch, J. M. Bofill, and J. M. Anglada
    Theor. Chem. Acc. 2002, 107, 147-153.

  34. An efficient method for the coordinate transformation problem of massively three-dimensional networks
    K. Németh, O. Coulaud, G. Monard, and J. G. Ángyán
    J. Chem. Phys. 2001, 114, 9747-9753.

  35. Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization
    K. Németh, O. Coulaud, G. Monard, and J. G. Ángyán
    J. Chem. Phys. 2000, 113, 5598-5603.

  36. Insights in the Peptide Hydrolysis Mechanism by Thermolysin: A theoretical QM/MM study
    S. Antonczak, G. Monard, M. F. Ruiz-López, and J.-L. Rivail
    J. Mol. Model. 2000, 6, 527-538.

  37. Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems
    G. Monard, and K. M. Merz, Jr.
    Acc. Chem. Res. 1999, 32, 904-911.

  38. Theoretical Investigation of the Monomer Reactivity in Polyindole Derivatives
    H. Talbi, G. Monard, M. Loos, and D. Billaud
    Synth. Met. 1999, 101 (1-3), 115-116.

  39. Modeling of Peptide Hydrolysis by Thermolysin: a Semi-Empirical and QM/MM Study
    S. Antonczak, G. Monard, M. F. Ruiz-López, and J.-L. Rivail
    J. Am. Chem. Soc. 1998, 120, 8825-8833.

  40. Theoretical Study of Indole Polymerization
    H. Talbi, G. Monard, M. Loos, and D. Billaud
    J. Mol. Struct. (THEOCHEM) 1998, 434, 129-134.

  41. A Quantum Chemical Approach to Reactions in Biomolecules
    N. Reuter, M. Loos, G. Monard, A. Cartier, B. Maigret, and J.-L. Rivail
    Mol. Eng. 1997, 7, 349-365.

  42. Hybrid Classical Quantum Force Field for modelling very large molecules
    G. Monard, M. Loos, V. Théry, K. Baka, and J.-L. Rivail
    Int. J. Quant. Chem. 1996, 58, 153-156.

Book chapters

  1. Solvent Effects in Quantum Chemistry
    G. Monard, J.-L. Rivail
    in Handbook of Computational Chemistry (Ed. J. Leszczynski) 2017, 727-739.

  2. Solvent Effects in Quantum Chemistry
    G. Monard, J.-L. Rivail
    in Handbook of Computational Chemistry (Ed. J. Leszczynski) 2012, 561-571.

  3. Computing Molecular Potential Energy Surface with DIET
    E. Jeannot and G. Monard
    in International Conference on Information Technology: Coding and Computing (ITCC'05) 2005, 1, 286-291.