G. Calabró

Most-cited papers

1. Calculating partition coefficients of small molecules in octanol/water and cyclohexane/water

   Caitlin C. Bannan, G. Calabró, Daisy Y. Kyu, D. Mobley

   2016Journal of Chemical Theory and Computation177 citations Open access

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2. Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory.

   Georgios Gerogiokas, G. Calabró, Richard H. Henchman, M. Southey +2 more

   2014Journal of Chemical Theory and Computation61 citations Open access

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3. Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes.

   S. K. Mishra, G. Calabró, Hannes H. Loeffler, J. Michel +1 more

   2015Journal of Chemical Theory and Computation38 citations Open access

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4. Elucidation of Nonadditive Effects in Protein-Ligand Binding Energies: Thrombin as a Case Study.

   G. Calabró, Christopher J. Woods, Francis Powlesland, A. Mey +2 more

   2016Journal of Physical Chemistry B37 citations Open access

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5. Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

   M. E. Wall, G. Calabró, C. Bayly, D. Mobley +1 more

   2018Journal of the American Chemical Society35 citations Open access

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6. A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.

   D. Glowacki, Michael B. O'Connor, G. Calabró, J. Price +6 more

   2014Faraday discussions29 citations Open access

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7. Infinite dilution activity coefficients as constraints for force field parameterization and method development

   Guilherme Duarte Ramos Matos, G. Calabró, D. Mobley

   2018Journal of Chemical Theory and Computation16 citations Open access

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8. Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs.

   Christopher Woods, Lester Hedges, A. Mulholland, Maturos Malaisree +10 more

   2024Journal of Chemical Physics15 citations Open access

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9. Prediction of soil properties with VIS-NIR-SWIR reflectance spectroscopy and artificial neural networks: a case study on three pedoenvironments of the Campania region, Italy.

   A. Leone, G. Calabró, E. Coppola, Carmine Maffei +6 more

   20086 citations

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10. The disjointed influence of soil and climate on grape productivity and quality. An assessment by OMCIA-PLSR statistics on a case study in southern Italy

    A. Leone, P. Amenta, G. Calabró, E. Coppola +2 more

    20102 citations

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11. Accelerating molecular simulations implication for rational drug design

    G. Calabró

    20151 citations

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12. Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

    Yun-Hui Ge, G. Calabró, C. Bayly, D. Mobley

    20210 citations Open access

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13. Retrieval of canopy moisture content for dynamic fire risk assessment using simulated MODIS bands

    Carmine Maffei, A. Leone, Giuseppe Meoli, G. Calabró +1 more

    2007SPIE Remote Sensing0 citations

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