pH Sensitive surfactants from lysine: assessment of their cytotoxicity and environmental behavior

The toxicity and environmental behavior of new pH-sensitive surfactants from lysine are presented. Three different chemical structures are studied: surfactants with one amino acid and one alkyl chain, surfactants with two amino acids on the polar head and one alkyl chain, and gemini surfactants. The pH sensitivity of these compounds can be tuned by modifying their chemical structures. Cytotoxicity has been evaluated using erythrocytes and fibroblast cells. The toxic effects against these cells depend on the hydrophobicity of the molecules as well as their cationic charge density. The effect of hydrophobicity and cationic charge density on toxicity is different for each type of cells. For erythrocytes, the toxicity increases as hydrophobicity and charge density increases. Nevertheless, for fibroblasts cationic charge density affects cytotoxicity in the opposite way: the higher charge density, the lower the toxicity. The effect of the pH on hemolysis has been evaluated in detail. The aquatic toxicity was established using Daphnia magna. All surfactants yielded EC50 values considerably higher than that reported for cationic surfactants based on quaternary ammonium groups. Finally, their biodegradability was evaluated using the CO2 headspace test (ISO 14593). These lysine derivatives showed high levels of biodegradation under aerobic conditions and can be classified as"readily biodegradable compounds".

Characterization of surface functional groups present on laboratory-generated and ambient aerosol particles by means of heterogeneous titration reactions

A Knudsen flow reactor has been used to quantify surface functional groups on aerosols collected in the field. This technique is based on a heterogeneous titration reaction between a probe gas and a specific functional group on the particle surface. In the first part of this work, the reactivity of different probe gases on laboratory-generated aerosols (limonene SOA, Pb(NO3)2, Cd(NO3)2) and diesel reference soot (SRM 2975) has been studied. Five probe gases have been selected for the quantitative determination of important functional groups: N(CH3)3 (for the titration of acidic sites), NH2OH (for carbonyl functions), CF3COOH and HCl (for basic sites of different strength), and O3 (for oxidizable groups). The second part describes a field campaign that has been undertaken in several bus depots in Switzerland, where ambient fine and ultrafine particles were collected on suitable filters and quantitatively investigated using the Knudsen flow reactor. Results point to important differences in the surface reactivity of ambient particles, depending on the sampling site and season. The particle surface appears to be multi-functional, with the simultaneous presence of antagonistic functional groups which do not undergo internal chemical reactions, such as acid-base neutralization. Results also indicate that the surface of ambient particles was characterized by a high density of carbonyl functions (reactivity towards NH2OH probe in the range 0.26-6 formal molecular monolayers) and a low density of acidic sites (reactivity towards N(CH3)3 probe in the range 0.01-0.20 formal molecular monolayer). Kinetic parameters point to fast redox reactions (uptake coefficient ?0>10-3 for O3 probe) and slow acid-base reactions (?0<10-4 for N(CH3)3 probe) on the particle surface. [Authors]

Neuroecology: a fly's bug detector.

Drosophila avoid food contaminated by pathogenic bacteria and fungi using an olfactory pathway that is exquisitely tuned to a single microbial odour.

Improving the Accuracy and Usability of Iowa Falling Weight Deflectometer Data, May 2013

This study aims to improve the accuracy and usability of Iowa Falling Weight Deflectometer (FWD) data by incorporating significant enhancements into the fully-automated software system for rapid processing of the FWD data. These enhancements include: (1) refined prediction of backcalculated pavement layer modulus through deflection basin matching/optimization, (2) temperature correction of backcalculated Hot-Mix Asphalt (HMA) layer modulus, (3) computation of 1993 AASHTO design guide related effective SN (SNeff) and effective k-value (keff ), (4) computation of Iowa DOT asphalt concrete (AC) overlay design related Structural Rating (SR) and kvalue (k), and (5) enhancement of user-friendliness of input and output from the software tool. A high-quality, easy-to-use backcalculation software package, referred to as, I-BACK: the Iowa Pavement Backcalculation Software, was developed to achieve the project goals and requirements. This report presents theoretical background behind the incorporated enhancements as well as guidance on the use of I-BACK developed in this study. The developed tool, I-BACK, provides more fine-tuned ANN pavement backcalculation results by implementation of deflection basin matching optimizer for conventional flexible, full-depth, rigid, and composite pavements. Implementation of this tool within Iowa DOT will facilitate accurate pavement structural evaluation and rehabilitation designs for pavement/asset management purposes. This research has also set the framework for the development of a simplified FWD deflection based HMA overlay design procedure which is one of the recommended areas for future research.

Improving the Accuracy and Usability of Iowa Falling Weight Deflectometer Data: Tech Transfer Summary, May 2013

This study aims to improve the accuracy and usability of Iowa Falling Weight Deflectometer (FWD) data by incorporating significant enhancements into the fully-automated software system for rapid processing of the FWD data. These enhancements include: (1) refined prediction of backcalculated pavement layer modulus through deflection basin matching/optimization, (2) temperature correction of backcalculated Hot-Mix Asphalt (HMA) layer modulus, (3) computation of 1993 AASHTO design guide related effective SN (SNeff) and effective k-value (keff ), (4) computation of Iowa DOT asphalt concrete (AC) overlay design related Structural Rating (SR) and kvalue (k), and (5) enhancement of user-friendliness of input and output from the software tool. A high-quality, easy-to-use backcalculation software package, referred to as, I-BACK: the Iowa Pavement Backcalculation Software, was developed to achieve the project goals and requirements. This report presents theoretical background behind the incorporated enhancements as well as guidance on the use of I-BACK developed in this study. The developed tool, I-BACK, provides more fine-tuned ANN pavement backcalculation results by implementation of deflection basin matching optimizer for conventional flexible, full-depth, rigid, and composite pavements. Implementation of this tool within Iowa DOT will facilitate accurate pavement structural evaluation and rehabilitation designs for pavement/asset management purposes. This research has also set the framework for the development of a simplified FWD deflection based HMA overlay design procedure which is one of the recommended areas for future research.

Single-step extraction of fluconazole from plasma by ultra-filtration for the measurement of its free concentration by high performance liquid chromatography.

High performance liquid chromatography (HPLC) is the reference method for measuring concentrations of antimicrobials in blood. This technique requires careful sample preparation. Protocols using organic solvents and/or solid extraction phases are time consuming and entail several manipulations, which can lead to partial loss of the determined compound and increased analytical variability. Moreover, to obtain sufficient material for analysis, at least 1 ml of plasma is required. This constraint makes it difficult to determine drug levels when blood sample volumes are limited. However, drugs with low plasma-protein binding can be reliably extracted from plasma by ultra-filtration with a minimal loss due to the protein-bound fraction. This study validated a single-step ultra-filtration method for extracting fluconazole (FLC), a first-line antifungal agent with a weak plasma-protein binding, from plasma to determine its concentration by HPLC. Spiked FLC standards and unknowns were prepared in human and rat plasma. Samples (240 microl) were transferred into disposable microtube filtration units containing cellulose or polysulfone filters with a 5 kDa cut-off. After centrifugation for 60 min at 15000g, FLC concentrations were measured by direct injection of the filtrate into the HPLC. Using cellulose filters, low molecular weight proteins were eluted early in the chromatogram and well separated from FLC that eluted at 8.40 min as a sharp single peak. In contrast, with polysulfone filters several additional peaks interfering with the FLC peak were observed. Moreover, the FLC recovery using cellulose filters compared to polysulfone filters was higher and had a better reproducibility. Cellulose filters were therefore used for the subsequent validation procedure. The quantification limit was 0.195 mgl(-1). Standard curves with a quadratic regression coefficient &gt; or = 0.9999 were obtained in the concentration range of 0.195-100 mgl(-1). The inter and intra-run accuracies and precisions over the clinically relevant concentration range, 1.875-60 mgl(-1), fell well within the +/-15% variation recommended by the current guidelines for the validation of analytical methods. Furthermore, no analytical interference was observed with commonly used antibiotics, antifungals, antivirals and immunosuppressive agents. Ultra-filtration of plasma with cellulose filters permits the extraction of FLC from small volumes (240 microl). The determination of FLC concentrations by HPLC after this single-step procedure is selective, precise and accurate.

Accuracy of plant assemblage predictions from species distribution models varies along environmental gradients

Aim: Climatic niche modelling of species and community distributions implicitly assumes strong and constant climatic determinism across geographic space. This assumption had however never been tested so far. We tested it by assessing how stacked-species distribution models (S-SDMs) perform for predicting plant species assemblages along elevation. Location: Western Swiss Alps. Methods: Using robust presence-absence data, we first assessed the ability of topo-climatic S-SDMs to predict plant assemblages in a study area encompassing a 2800 m wide elevation gradient. We then assessed the relationships among several evaluation metrics and trait-based tests of community assembly rules. Results: The standard errors of individual SDMs decreased significantly towards higher elevations. Overall, the S-SDM overpredicted far more than they underpredicted richness and could not reproduce the humpback curve along elevation. Overprediction was greater at low and mid-range elevations in absolute values but greater at high elevations when standardised by the actual richness. Looking at species composition, the evaluation metrics accounting for both the presence and absence of species (overall prediction success and kappa) or focusing on correctly predicted absences (specificity) increased with increasing elevation, while the metrics focusing on correctly predicted presences (Jaccard index and sensitivity) decreased. The best overall evaluation - as driven by specificity - occurred at high elevation where species assemblages were shown to be under significant environmental filtering of small plants. In contrast, the decreased overall accuracy in the lowlands was associated with functional patterns representing any type of assembly rule (environmental filtering, limiting similarity or null assembly). Main Conclusions: Our study reveals interesting patterns of change in S-SDM errors with changes in assembly rules along elevation. Yet, significant levels of assemblage prediction errors occurred throughout the gradient, calling for further improvement of SDMs, e.g., by adding key environmental filters that act at fine scales and developing approaches to account for variations in the influence of predictors along environmental gradients.

Project Newsletter Iowa Public Health Tracking, July 2013

The IDPH Public Health Tracking Program is an excellent way to collect data related to various indicators for Iowans, but those looking for national statistics or data from other states may want to check out the Health Indicators Warehouse (healthindicators.gov). Run and maintained by the CDC’s National Center for Health Statistics, this site is a centralized source for national, state, and county data for a wide variety of indicators. The data is available to the public, and can be accessed either through the tables and charts directly on the website, or indicators can be downloaded to use in a spreadsheet. Once on the site, users are able to search for their desired data either by topic or geographic region. Filters can then be applied to the chosen field to narrow down the user’s search and obtain the preferred statistics. In addition, users are also able to search for indicators derived from state and federal health indicator initiatives: County Health Rankings, Community Health Status Indicators, Healthy People 2020, and CMS Community Indicators. The warehouse provides an overview of each indicator after the user has made their selection. This overview includes information on how the data was calculated and what characteristics are being represented. For example, percent of binge drinking adults is prefaced in the overview that data was based on the question: “Considering all types of alcoholic beverages, how many times during the past 30 days did you have [5 for men, 4 for women] or more drinks on an occasion?" Data is viewable either in the basic table format, chart format, or for some indicators it is possible to view it in terms of a national map. The Health Indicators Warehouse updates indicators as data becomes available, but the collection of years varies amongst the indicators. Nonetheless, this site is a useful resource to anyone looking for comparative indicators throughout the nation or is interested in one of the hundreds of indicators housed by the site. For more information or to check out what the warehouse has to offer visit: http://healthindicators.gov/

Project Newsletter Iowa Public Health Tracking, August 2013

The IDPH Public Health Tracking Program is an excellent way to collect data related to various indicators for Iowans, but those looking for national statistics or data from other states may want to check out the Health Indicators Warehouse (healthindicators.gov). Run and maintained by the CDC’s National Center for Health Statistics, this site is a centralized source for national, state, and county data for a wide variety of indicators. The data is available to the public, and can be accessed either through the tables and charts directly on the website, or indicators can be downloaded to use in a spreadsheet. Once on the site, users are able to search for their desired data either by topic or geographic region. Filters can then be applied to the chosen field to narrow down the user’s search and obtain the preferred statistics. In addition, users are also able to search for indicators derived from state and federal health indicator initiatives: County Health Rankings, Community Health Status Indicators, Healthy People 2020, and CMS Community Indicators. The warehouse provides an overview of each indicator after the user has made their selection. This overview includes information on how the data was calculated and what characteristics are being represented. For example, percent of binge drinking adults is prefaced in the overview that data was based on the question: “Considering all types of alcoholic beverages, how many times during the past 30 days did you have [5 for men, 4 for women] or more drinks on an occasion?" Data is viewable either in the basic table format, chart format, or for some indicators it is possible to view it in terms of a national map. The Health Indicators Warehouse updates indicators as data becomes available, but the collection of years varies amongst the indicators. Nonetheless, this site is a useful resource to anyone looking for comparative indicators throughout the nation or is interested in one of the hundreds of indicators housed by the site. For more information or to check out what the warehouse has to offer visit: http://healthindicators.gov/

Project Newsletter Iowa Public Health Tracking, September 2013

The IDPH Public Health Tracking Program is an excellent way to collect data related to various indicators for Iowans, but those looking for national statistics or data from other states may want to check out the Health Indicators Warehouse (healthindicators.gov). Run and maintained by the CDC’s National Center for Health Statistics, this site is a centralized source for national, state, and county data for a wide variety of indicators. The data is available to the public, and can be accessed either through the tables and charts directly on the website, or indicators can be downloaded to use in a spreadsheet. Once on the site, users are able to search for their desired data either by topic or geographic region. Filters can then be applied to the chosen field to narrow down the user’s search and obtain the preferred statistics. In addition, users are also able to search for indicators derived from state and federal health indicator initiatives: County Health Rankings, Community Health Status Indicators, Healthy People 2020, and CMS Community Indicators. The warehouse provides an overview of each indicator after the user has made their selection. This overview includes information on how the data was calculated and what characteristics are being represented. For example, percent of binge drinking adults is prefaced in the overview that data was based on the question: “Considering all types of alcoholic beverages, how many times during the past 30 days did you have [5 for men, 4 for women] or more drinks on an occasion?" Data is viewable either in the basic table format, chart format, or for some indicators it is possible to view it in terms of a national map. The Health Indicators Warehouse updates indicators as data becomes available, but the collection of years varies amongst the indicators. Nonetheless, this site is a useful resource to anyone looking for comparative indicators throughout the nation or is interested in one of the hundreds of indicators housed by the site. For more information or to check out what the warehouse has to offer visit: http://healthindicators.gov/

Project Newsletter Iowa Public Health Tracking, October 2013

The IDPH Public Health Tracking Program is an excellent way to collect data related to various indicators for Iowans, but those looking for national statistics or data from other states may want to check out the Health Indicators Warehouse (healthindicators.gov). Run and maintained by the CDC’s National Center for Health Statistics, this site is a centralized source for national, state, and county data for a wide variety of indicators. The data is available to the public, and can be accessed either through the tables and charts directly on the website, or indicators can be downloaded to use in a spreadsheet. Once on the site, users are able to search for their desired data either by topic or geographic region. Filters can then be applied to the chosen field to narrow down the user’s search and obtain the preferred statistics. In addition, users are also able to search for indicators derived from state and federal health indicator initiatives: County Health Rankings, Community Health Status Indicators, Healthy People 2020, and CMS Community Indicators. The warehouse provides an overview of each indicator after the user has made their selection. This overview includes information on how the data was calculated and what characteristics are being represented. For example, percent of binge drinking adults is prefaced in the overview that data was based on the question: “Considering all types of alcoholic beverages, how many times during the past 30 days did you have [5 for men, 4 for women] or more drinks on an occasion?" Data is viewable either in the basic table format, chart format, or for some indicators it is possible to view it in terms of a national map. The Health Indicators Warehouse updates indicators as data becomes available, but the collection of years varies amongst the indicators. Nonetheless, this site is a useful resource to anyone looking for comparative indicators throughout the nation or is interested in one of the hundreds of indicators housed by the site. For more information or to check out what the warehouse has to offer visit: http://healthindicators.gov/

Project Newsletter Iowa Public Health Tracking, October 2013

The IDPH Public Health Tracking Program is an excellent way to collect data related to various indicators for Iowans, but those looking for national statistics or data from other states may want to check out the Health Indicators Warehouse (healthindicators.gov). Run and maintained by the CDC’s National Center for Health Statistics, this site is a centralized source for national, state, and county data for a wide variety of indicators. The data is available to the public, and can be accessed either through the tables and charts directly on the website, or indicators can be downloaded to use in a spreadsheet. Once on the site, users are able to search for their desired data either by topic or geographic region. Filters can then be applied to the chosen field to narrow down the user’s search and obtain the preferred statistics. In addition, users are also able to search for indicators derived from state and federal health indicator initiatives: County Health Rankings, Community Health Status Indicators, Healthy People 2020, and CMS Community Indicators. The warehouse provides an overview of each indicator after the user has made their selection. This overview includes information on how the data was calculated and what characteristics are being represented. For example, percent of binge drinking adults is prefaced in the overview that data was based on the question: “Considering all types of alcoholic beverages, how many times during the past 30 days did you have [5 for men, 4 for women] or more drinks on an occasion?" Data is viewable either in the basic table format, chart format, or for some indicators it is possible to view it in terms of a national map. The Health Indicators Warehouse updates indicators as data becomes available, but the collection of years varies amongst the indicators. Nonetheless, this site is a useful resource to anyone looking for comparative indicators throughout the nation or is interested in one of the hundreds of indicators housed by the site. For more information or to check out what the warehouse has to offer visit: http://healthindicators.gov/

Project Newsletter Iowa Public Health Tracking, November 2013

The IDPH Public Health Tracking Program is an excellent way to collect data related to various indicators for Iowans, but those looking for national statistics or data from other states may want to check out the Health Indicators Warehouse (healthindicators.gov). Run and maintained by the CDC’s National Center for Health Statistics, this site is a centralized source for national, state, and county data for a wide variety of indicators. The data is available to the public, and can be accessed either through the tables and charts directly on the website, or indicators can be downloaded to use in a spreadsheet. Once on the site, users are able to search for their desired data either by topic or geographic region. Filters can then be applied to the chosen field to narrow down the user’s search and obtain the preferred statistics. In addition, users are also able to search for indicators derived from state and federal health indicator initiatives: County Health Rankings, Community Health Status Indicators, Healthy People 2020, and CMS Community Indicators. The warehouse provides an overview of each indicator after the user has made their selection. This overview includes information on how the data was calculated and what characteristics are being represented. For example, percent of binge drinking adults is prefaced in the overview that data was based on the question: “Considering all types of alcoholic beverages, how many times during the past 30 days did you have [5 for men, 4 for women] or more drinks on an occasion?" Data is viewable either in the basic table format, chart format, or for some indicators it is possible to view it in terms of a national map. The Health Indicators Warehouse updates indicators as data becomes available, but the collection of years varies amongst the indicators. Nonetheless, this site is a useful resource to anyone looking for comparative indicators throughout the nation or is interested in one of the hundreds of indicators housed by the site. For more information or to check out what the warehouse has to offer visit: http://healthindicators.gov/

Mechanisms of HCF protein proteolytic maturation

Abstract : Post-translational modifications such as proteolytic processing, phosphorylation, and glycosylation, add extra layers of complexity to proteomes and allow a finely tuned regulation of the activity of many proteins. The evolutionarily conserved cell-cycle and transcriptional regulator HCP-] is regulated by proteolytic maturation via which a stable heterodirneric complex of two cleaved subunits is formed from a single precursor protein. The human HCF-1 precursor is cleaved at six nearly identical 26 amino acid sequence repeats, called HCF-1pro repeats, which represent uncommon protease recognition sites dedicated to human HCF-1 proteolysis. This proteolytic maturation process is conserved in vertebrate HCF-1 homologues and is essential for the functions of the human protein in cell-cycle regulation; the mechanisms that execute and control HCF-1 proteolysis, however, remain poorly understood. In this dissertation I investigate the mechanisms of proteolytic maturation of HCF-1 proteins in different species. I show that the Drosophila homolog of human HCF-1, called dHCP, is proteolytically cleaved via a different mechanism than human HCF-1. dHCP is processed by the same protease, called Taspase], which cleaves one of the key developmental regulators in flies, the Trithorax protein. Maturation of HCP proteins via Taspase] cleavage is probably not particular to dHCP as many invertebrate HCP proteins, particularly insects and flatworms, possess Taspase] recognition sites. In contrast, the vertebrate HCF-1 proteins lack Taspase] recognition sites and the HCF-1pro repeats are not Taspase1 substrates, suggesting that multiple mechanisms for HCF-1 proteolytic maturation have appeared during evolution. I also show that the proteolytic activity responsible for the cleavage of the HCP- 1pro repeats is very difficult to characterize, being resistant to most protease inhibitors and very sensitive to biochemical fractionation. Moreover, the HCF-1pro repeats represent complex protease recognition sites and I demonstrate that, in addition to be the HCF-1 cleavage sites, these repeated sequences, also recruit the OG1cNAc transferase OGT. The OGT protein and the OG1cNAc modification of HCF-1 are both important for HCF-1pro repeat proteolysis. Interestingly, a human recombinant OGT purified from insect cells is able to induce cleavage of a HCF-1pro-repeat precursor in vitro, indicating that OGT either (i) induces HCF-1 autoproteolysis,(ii) is the HCF-1pro- repeat proteolytic activity itself, or (iii) physically associates with a proteolytic activity that is conserved in insect cells. In any case, OGT plays an important role in HCF-1 proteolytic maturation and perhaps a broader role in HCF-1 biological function. Résumé : Les modifications post-traductionelles pomme le clivage protéolytique, la phosphorylation, et la glycosylation, augmentent significativement la complexité des protéomes et permettent une régulation fine de l'activité de beaucoup de protéines. La protéine HCF-1, qui est un régulateur du cycle cellulaire et de la transcription, est elle- même régulée par clivage protéolytique. La protéine HCF-1 est en effet coupée en deux sous-unités qui s'associent l'une a l'autre pour former la protéine mature. Le précurseur de la protéine HCF-1 humaine est clivé à six sites correspondant à six séquences répétées nommées les HCF-1pro repeats, chacune composée de 26 acide aminés. Les HCF-1pro- repeats ne ressemblent ai aucune séquence de clivage protéolytique connue et sont présentes seulement dans les protéines HCF-1 chez les vertébrés. Bien que la maturation protéolytique d'HCF-1 soit essentielle pour les activités de cette protéine pendant le cycle cellulaire, les mécanismes qui la contrôlent restent inconnus. Au cours de mon travail de thèse, j'ai analysé les mécanismes de clivage protéolytique des protéines HCF dans différentes espèces. J'ai montré que la protéine de Drosophile homologue d'HCF-1 humaine nommée dHCF est clivée par une protéase nommée Taspase1. Ainsi, dHCF est clivé par la même protéase que celle qui induit la maturation protéolytique d'un des principaux facteurs du développement chez la mouche, la protéine Trithorax. La maturation de dHCF via le clivage par la Taspase1 n'est pas spécifique à la mouche, mais est probablement étendu à plusieurs protéines HCF chez les invertébrés, surtout dans les familles des insectes et des plathehninthes, car ces protéines HCF présentent des sites de reconnaissance pour la Taspasel. Par contre, les protéines HCF-1 chez les vertébrés n'ont pas de sites de reconnaissance pour la Taspasel et cela suggère que différents mécanismes de maturation des protéines HCF- ls ont apparu au cours de l'évolution. J'ai montré aussi que les HCF-1pro-repeats sont clivés par une activité protéolytique très difficile a identifier, car elle est résistante à la plupart des inhibiteurs de protéases, mais elle est très sensible au fractionnement biochimique. En plus, les HCF-1pro-repeats sont un site de protéolyse complexe qui ne sert pas seulement au clivage des protéines HCF- chez les vertébrés mais aussi à recruter l'enzyme responsable de la O- GlcNAcylation nommée OGT. La protéine OGT et la O-GlcNAcylatio d'HCF-1 sont toutes les deux importantes pour le clivage protéolytique des HCF1pro-repeats. Curieusement, la protéine OGT humaine produite dans des cellules d'insectes est capable de cliver les HCF-1pro repeats in vitro et cela suggère que OGT soit (i) induit le clivage autocatalytique cl'HCF-1, soit (ii) est elle-même l'activité protéolytique qui clive HCF4, soit (iii) est associée à une activité protéolytique conservée dans les cellules d'insectes qui a été co-purifiée avec OGT. En conclusion, OGT joue un rôle important dans la maturation protéolytique d'HCF-1 et peut-être aussi un rôle plus large dans les fonctions biologiques de la protéine HCF-1.

Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle.

A combined strategy based on the computation of absorption energies, using the ZINDO/S semiempirical method, for a statistically relevant number of thermally sampled configurations extracted from QM/MM trajectories is used to establish a one-to-one correspondence between the structures of the different early intermediates (dark, batho, BSI, lumi) involved in the initial steps of the rhodopsin photoactivation mechanism and their optical spectra. A systematic analysis of the results based on a correlation-based feature selection algorithm shows that the origin of the color shifts among these intermediates can be mainly ascribed to alterations in intrinsic properties of the chromophore structure, which are tuned by several residues located in the protein binding pocket. In addition to the expected electrostatic and dipolar effects caused by the charged residues (Glu113, Glu181) and to strong hydrogen bonding with Glu113, other interactions such as π-stacking with Ala117 and Thr118 backbone atoms, van der Waals contacts with Gly114 and Ala292, and CH/π weak interactions with Tyr268, Ala117, Thr118, and Ser186 side chains are found to make non-negligible contributions to the modulation of the color tuning among the different rhodopsin photointermediates.