The Experts below are selected from a list of 82887 Experts worldwide ranked by ideXlab platform

Luque Garriga F. Xavier - One of the best experts on this subject based on the ideXlab platform.

  • Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations
    'American Chemical Society (ACS)', 2020
    Co-Authors: Zamora Ramírez, William J., Campanera Alsina, Josep Maria, Luque Garriga F. Xavier
    Abstract:

    Lipophilicity is a fundamental property to characterize the structure and function of proteins, motivating the development of lipophilicity scales. Here we report a versatile Strategy to derive a pH-adapted scale that relies on theoretical estimates of distribution coefficients from conformational ensembles of amino acids. This is accomplished by using an accurately parametrized version of the IEFPCM/MST continuum solvation model, as an effective way to describe the partitioning between n-octanol and water, in conjunction with a formalism that combines partition coefficients of neutral and ionic species of residues, and the corresponding pKa of ionizable groups. Two weighting schemes are considered to derive solvent-like and protein-like scales, which have been calibrated by comparison with other experimental scales developed in different chemical/biological environments and pH conditions, as well as by examining properties such as the retention time of small peptides and the recognition of antigenic peptides. A straightforward extension to nonstandard residues is enabled by this efficient Methodological Strategy

Javier F. Luque - One of the best experts on this subject based on the ideXlab platform.

  • Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations
    2019
    Co-Authors: William J. Zamora, Josep M. Campanera, Javier F. Luque
    Abstract:

    Lipophilicity is a fundamental property to characterize the structure and function of proteins, motivating the development of lipophilicity scales. We report a versatile Strategy to derive a pH-adapted scale that relies on theoretical estimates of distribution coefficients from conformational ensembles of amino acids. This is accomplished by using an accurately parametrized version of the IEFPCM/MST continuum solvation model as an effective way to describe the partitioning between n-octanol and water, in conjunction with a formalism that combines partition coefficients of neutral and ionic species of residues and the corresponding pKa values of ionizable groups. Two weighting schemes are considered to derive solvent-like and protein-like scales, which have been calibrated by comparison with other experimental scales developed in different chemical/biological environments and pH conditions as well as by examining properties such as the retention time of small peptides and the recognition of antigenic peptides. A straightforward extension to nonstandard residues is enabled by this efficient Methodological Strategy

Rogna Marco - One of the best experts on this subject based on the ideXlab platform.

  • The Effect of Weather Conditions on Fertilizer Applications: A Spatial Dynamic Panel Data Analysis
    2020
    Co-Authors: Billè, Anna Gloria, Rogna Marco
    Abstract:

    Given the extreme dependence of agriculture on weather conditions, this paper analyses the effect of climatic variations on this economic sector, by considering both a huge dataset and a flexible spatio-temporal model specification. In particular, we study the response of N-fertilizer application to abnormal weather conditions, while accounting for GDP as a control variable. The dataset consists of gridded data spanning over 21 years (1993--2013), while the Methodological Strategy makes use of a spatial dynamic panel data (SDPD) model that accounts for both space and time fixed effects, besides dealing with both space and time dependences. Time-invariant short and long term effects, as well as time-varying marginal effects are also properly defined, revealing interesting results on the impact of both GDP and weather conditions on fertilizer utilizations. The analysis considers four macro-regions - Europe, South America, South-East Asia and Africa - to allow for comparisons among different socio-economic societies. In addition to finding a good support for the existence of an environmental Kuznets curve for fertilizer application, it shows peculiar responses of N-fertilization to deviations from normal conditions of moisture for each selected region, calling for ad hoc policy interventions.Comment: 30 pages, 9 figure

  • The Effect of Weather Conditions on Fertilizer Applications: A Spatial Dynamic Panel Data Analysis
    2020
    Co-Authors: Billè, Anna Gloria, Rogna Marco
    Abstract:

    Given the extreme dependence of agriculture on weather conditions, this paper analyses the effect of climatic variations on this economic sector, by considering both a huge dataset and a flexible spatio-temporal model specification. In particular, we study the response of N-fertilizer application to abnormal weather conditions, while accounting for other relevant control variables. The dataset consists of gridded data spanning over 21 years (1993-2013), while the Methodological Strategy makes use of a spatial dynamic panel data (SDPD) model that accounts for both space and time fixed effects, besides dealing with both space and time dependences. Time-invariant short and long term effects, as well as time-varying marginal effects are also properly defined, revealing interesting results on the impact of both GDP and weather conditions on fertilizer utilizations. The analysis considers four macro-regions -- Europe, South America, South-East Asia and Africa -- to allow for comparisons among different socio-economic societies. In addition to finding both spatial (in the form of knowledge spillover effects) and temporal dependences as well as a good support for the existence of an environmental Kuznets curve for fertilizer application, the paper shows peculiar responses of N-fertilization to deviations from normal weather conditions of moisture for each selected region, calling for ad hoc policy interventions.Comment: 30 pages, 9 figure

Valeria Lerch Lunardi - One of the best experts on this subject based on the ideXlab platform.

Zamora Ramírez, William J. - One of the best experts on this subject based on the ideXlab platform.

  • Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations
    'American Chemical Society (ACS)', 2020
    Co-Authors: Zamora Ramírez, William J., Campanera Alsina, Josep Maria, Luque Garriga F. Xavier
    Abstract:

    Lipophilicity is a fundamental property to characterize the structure and function of proteins, motivating the development of lipophilicity scales. Here we report a versatile Strategy to derive a pH-adapted scale that relies on theoretical estimates of distribution coefficients from conformational ensembles of amino acids. This is accomplished by using an accurately parametrized version of the IEFPCM/MST continuum solvation model, as an effective way to describe the partitioning between n-octanol and water, in conjunction with a formalism that combines partition coefficients of neutral and ionic species of residues, and the corresponding pKa of ionizable groups. Two weighting schemes are considered to derive solvent-like and protein-like scales, which have been calibrated by comparison with other experimental scales developed in different chemical/biological environments and pH conditions, as well as by examining properties such as the retention time of small peptides and the recognition of antigenic peptides. A straightforward extension to nonstandard residues is enabled by this efficient Methodological Strategy