Investigate energy coupling and inhibition mechanisms in Respiratory Complexes I, II, and III. For Complex I, determine how protonation states are modulated by substrate occupancy and redox state, unraveling proton pumping pathways. For Complexes II and III, map interactions of inhibitors used as agricultural pesticides and detail their potency, selectivity, and resistance mechanisms at the molecular level. Techniques employed: Classical molecular dynamics, metadynamics, constant-pH dynamics, hybrid QM/MM simulations, and generative AI models. Mandatory requirements Ph.D. degree completed within the last 7 years in Chemistry, Physics, Biophysics, Biochemistry, Bioinformatics, or related fields; Full-time dedication for on-site work in the city of São Paulo; Proven experience in molecular dynamics (MD) simulations of biomolecules, with strong preference for the GROMACS package; Solid knowledge of biomolecular structure and properties; Ability to conduct research independently and in an organized manner, as well as to work in a group. Desirable requirements Familiarity with modeling of complex and/or membrane proteins; Previous experience with quantum chemistry calculations or hybrid QM/MM simulations; Knowledge of enhanced sampling methods (such as metadynamics or umbrella sampling) and free energy calculations; Experience with trajectory analysis tools and Markov State Models (MSMs); Scientific writing skills in English. How to apply This application is open to candidates of all nationalities. Applicants must submit the following documents merged into a single PDF file to the email indicated above: a) A motivation letter (maximum of 1 page) describing the applicant's experience, interest, and suitability for the position; b) A summary Curriculum Vitae (preferably following the FAPESP model ) or an updated Lattes CV; c) Ph.D. degree completion certificate; d) Names and contact information of two academic references (letters are not required at this stage). Email subject should be: “Application for FAPESP postdoc”. The selected candidate will receive a FAPESP Post-Doctoral fellowship in the amount of R$ 12,570.00 monthly and a research contingency fund, equivalent to 10% of the annual value of the fellowship which should be spent on items directly related to the research activity. Where to apply Website: http://www.fapesp.br/oportunidades/9704 Additional Information Eligibility criteria Eligible destination country/ies for fellows: Brazil Eligibility of fellows: country/ies of residence: All Eligibility of fellows: nationality/ies: All Work Location(s) Number of offers available: 1 Company/Institute: Instituto de Química, Universidade de São Paulo (IQ-USP) Country: Brazil State/Province: São Paulo City: São Paulo Contact State/Province: São Paulo City: São Paulo Website: http://www.fapesp.br/oportunidades/ Street: R. Pio XI, 1500 - Alto da Lapa Postal Code: 05468-901

Investigate energy coupling and inhibition mechanisms in Respiratory Complexes I, II, and III. For Complex I, determine how protonation states are modulated by substrate occupancy and redox state, unraveling proton pumping pathways. For Complexes II and III, map interactions of inhibitors used as agricultural pesticides and detail their potency, selectivity, and resistance mechanisms at the molecular level. Techniques employed: Classical molecular dynamics, metadynamics, constant-pH dynamics, hybrid QM/MM simulations, and generative AI models. Mandatory requirements Ph.D. degree completed within the last 7 years in Chemistry, Physics, Biophysics, Biochemistry, Bioinformatics, or related fields; Full-time dedication for on-site work in the city of São Paulo; Proven experience in molecular dynamics (MD) simulations of biomolecules, with strong preference for the GROMACS package; Solid knowledge of biomolecular structure and properties; Ability to conduct research independently and in an organized manner, as well as to work in a group. Desirable requirements Familiarity with modeling of complex and/or membrane proteins; Previous experience with quantum chemistry calculations or hybrid QM/MM simulations; Knowledge of enhanced sampling methods (such as metadynamics or umbrella sampling) and free energy calculations; Experience with trajectory analysis tools and Markov State Models (MSMs); Scientific writing skills in English. How to apply This application is open to candidates of all nationalities. Applicants must submit the following documents merged into a single PDF file to the email indicated above: a) A motivation letter (maximum of 1 page) describing the applicant's experience, interest, and suitability for the position; b) A summary Curriculum Vitae (preferably following the FAPESP model ) or an updated Lattes CV; c) Ph.D. degree completion certificate; d) Names and contact information of two academic references (letters are not required at this stage). Email subject should be: “Application for FAPESP postdoc”. The selected candidate will receive a FAPESP Post-Doctoral fellowship in the amount of R$ 12,570.00 monthly and a research contingency fund, equivalent to 10% of the annual value of the fellowship which should be spent on items directly related to the research activity. Where to apply Website: http://www.fapesp.br/oportunidades/9704 Additional Information Eligibility criteria Eligible destination country/ies for fellows: Brazil Eligibility of fellows: country/ies of residence: All Eligibility of fellows: nationality/ies: All Work Location(s) Number of offers available: 1 Company/Institute: Instituto de Química, Universidade de São Paulo (IQ-USP) Country: Brazil State/Province: São Paulo City: São Paulo Contact State/Province: São Paulo City: São Paulo Website: http://www.fapesp.br/oportunidades/ Street: R. Pio XI, 1500 - Alto da Lapa Postal Code: 05468-901